REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gws_1_A DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRALG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVSQEENG QQQKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAHFNRSMRA LAKTKGMSLS EHALSTAVVR NTHGCKVGPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.527 177.584 -0.094 0.000 1.274 249 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 249 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 250 T N 2.261 116.732 114.554 -0.138 0.000 2.939 250 T HA 0.005 4.355 4.350 0.001 0.000 0.312 250 T C 0.717 175.161 174.700 -0.427 0.000 1.064 250 T CA 0.791 62.744 62.100 -0.245 0.000 1.136 250 T CB -0.005 68.713 68.868 -0.250 0.000 1.035 250 T HN 0.660 nan 8.240 nan 0.000 0.538 251 N N 1.688 120.204 118.700 -0.306 0.000 2.408 251 N HA 0.023 4.764 4.740 0.001 0.000 0.257 251 N C 0.432 175.778 175.510 -0.273 0.000 1.064 251 N CA -0.663 52.242 53.050 -0.242 0.000 0.952 251 N CB 0.352 38.774 38.487 -0.109 0.000 1.093 251 N HN 0.610 nan 8.380 nan 0.000 0.490 252 H N 2.784 121.865 119.070 0.019 0.000 2.524 252 H HA 0.157 4.713 4.556 0.001 0.000 0.280 252 H C -0.281 175.060 175.328 0.022 0.000 1.018 252 H CA 0.100 56.160 56.048 0.020 0.000 1.165 252 H CB 0.287 30.064 29.762 0.024 0.000 1.411 252 H HN 0.599 nan 8.280 nan 0.000 0.569 253 N N 0.833 119.579 118.700 0.076 0.000 2.588 253 N HA 0.000 4.741 4.740 0.001 0.000 0.298 253 N C 1.058 176.572 175.510 0.008 0.000 1.718 253 N CA -0.002 53.074 53.050 0.044 0.000 0.888 253 N CB 0.990 39.497 38.487 0.033 0.000 1.389 253 N HN 0.120 nan 8.380 nan 0.000 0.491 254 L N 1.551 122.776 121.223 0.002 0.000 2.017 254 L HA -0.162 4.178 4.340 0.001 0.000 0.208 254 L C 2.659 179.524 176.870 -0.008 0.000 1.073 254 L CA 2.386 57.221 54.840 -0.009 0.000 0.745 254 L CB -0.894 41.157 42.059 -0.012 0.000 0.894 254 L HN 0.554 nan 8.230 nan 0.000 0.432 255 H N -1.180 117.886 119.070 -0.006 0.000 2.489 255 H HA -0.069 4.488 4.556 0.001 0.000 0.295 255 H C 2.020 177.337 175.328 -0.018 0.000 1.082 255 H CA 2.068 58.106 56.048 -0.017 0.000 1.295 255 H CB -0.749 29.004 29.762 -0.016 0.000 1.380 255 H HN 0.534 nan 8.280 nan 0.000 0.548 256 I N 0.276 120.841 120.570 -0.009 0.000 2.368 256 I HA -0.156 4.015 4.170 0.001 0.000 0.238 256 I C 3.139 179.255 176.117 -0.001 0.000 1.076 256 I CA 1.442 62.738 61.300 -0.007 0.000 1.397 256 I CB -0.430 37.564 38.000 -0.010 0.000 1.141 256 I HN 0.616 nan 8.210 nan 0.000 0.430 257 T N -1.059 113.492 114.554 -0.006 0.000 2.737 257 T HA -0.239 4.111 4.350 0.001 0.000 0.269 257 T C 1.572 176.278 174.700 0.011 0.000 1.040 257 T CA 1.621 63.721 62.100 0.000 0.000 1.142 257 T CB -0.622 68.238 68.868 -0.013 0.000 0.861 257 T HN 0.364 nan 8.240 nan 0.000 0.456 258 E N 1.288 121.488 120.200 0.000 0.000 2.023 258 E HA -0.139 4.212 4.350 0.001 0.000 0.196 258 E C 2.501 179.099 176.600 -0.003 0.000 1.003 258 E CA 1.370 57.769 56.400 -0.002 0.000 0.809 258 E CB -0.150 29.542 29.700 -0.013 0.000 0.755 258 E HN 0.571 nan 8.360 nan 0.000 0.449 259 K N 0.554 120.949 120.400 -0.008 0.000 2.063 259 K HA -0.127 4.193 4.320 0.001 0.000 0.208 259 K C 2.253 178.865 176.600 0.019 0.000 1.048 259 K CA 0.943 57.225 56.287 -0.009 0.000 0.928 259 K CB -0.166 32.325 32.500 -0.016 0.000 0.713 259 K HN 0.129 nan 8.250 nan 0.000 0.442 260 L N 0.968 122.222 121.223 0.052 0.000 2.131 260 L HA -0.192 4.148 4.340 0.001 0.000 0.210 260 L C 2.157 179.086 176.870 0.099 0.000 1.092 260 L CA 1.295 56.208 54.840 0.122 0.000 0.759 260 L CB -0.389 41.755 42.059 0.142 0.000 0.903 260 L HN 0.271 nan 8.230 nan 0.000 0.435 261 E N -0.412 119.820 120.200 0.054 0.000 2.106 261 E HA -0.164 4.186 4.350 0.001 0.000 0.192 261 E C 2.284 178.878 176.600 -0.010 0.000 0.984 261 E CA 1.013 57.437 56.400 0.039 0.000 0.806 261 E CB 0.015 29.736 29.700 0.035 0.000 0.750 261 E HN 0.277 nan 8.360 nan 0.000 0.458 262 V N 1.429 121.325 119.914 -0.029 0.000 2.295 262 V HA -0.242 3.878 4.120 0.001 0.000 0.246 262 V C 2.285 178.299 176.094 -0.135 0.000 1.049 262 V CA 1.377 63.637 62.300 -0.066 0.000 1.024 262 V CB -0.360 31.428 31.823 -0.058 0.000 0.648 262 V HN 0.232 nan 8.190 nan 0.000 0.447 263 L N 0.635 121.760 121.223 -0.162 0.000 2.083 263 L HA -0.049 4.291 4.340 0.001 0.000 0.209 263 L C 2.416 179.006 176.870 -0.467 0.000 1.083 263 L CA 2.222 56.858 54.840 -0.340 0.000 0.752 263 L CB -1.015 40.879 42.059 -0.276 0.000 0.899 263 L HN 0.228 nan 8.230 nan 0.000 0.433 264 A N -0.366 122.276 122.820 -0.297 0.000 1.841 264 A HA -0.292 4.029 4.320 0.001 0.000 0.216 264 A C 2.375 179.900 177.584 -0.099 0.000 1.199 264 A CA 2.086 54.011 52.037 -0.187 0.000 0.621 264 A CB -0.792 18.216 19.000 0.013 0.000 0.835 264 A HN 0.391 nan 8.150 nan 0.000 0.445 265 K N -0.036 120.319 120.400 -0.075 0.000 2.089 265 K HA -0.157 4.163 4.320 0.001 0.000 0.210 265 K C 1.987 178.530 176.600 -0.094 0.000 1.048 265 K CA 1.858 58.112 56.287 -0.056 0.000 0.926 265 K CB -0.603 31.870 32.500 -0.044 0.000 0.714 265 K HN 0.413 nan 8.250 nan 0.000 0.448 266 A N -0.522 122.191 122.820 -0.179 0.000 1.883 266 A HA -0.179 4.142 4.320 0.001 0.000 0.217 266 A C 2.070 179.539 177.584 -0.190 0.000 1.186 266 A CA 1.746 53.645 52.037 -0.229 0.000 0.624 266 A CB -0.975 17.814 19.000 -0.352 0.000 0.822 266 A HN 0.406 nan 8.150 nan 0.000 0.444 267 Y N 0.048 120.261 120.300 -0.146 0.000 2.145 267 Y HA -0.156 4.395 4.550 0.001 0.000 0.286 267 Y C 3.184 179.023 175.900 -0.102 0.000 1.145 267 Y CA 0.978 59.002 58.100 -0.126 0.000 1.148 267 Y CB -1.008 37.357 38.460 -0.159 0.000 0.981 267 Y HN 0.355 nan 8.280 nan 0.000 0.507 268 S N -0.004 115.735 115.700 0.065 0.000 2.359 268 S HA -0.190 4.281 4.470 0.001 0.000 0.222 268 S C 2.167 176.750 174.600 -0.029 0.000 1.038 268 S CA 2.110 60.309 58.200 -0.001 0.000 1.051 268 S CB -0.917 62.276 63.200 -0.012 0.000 0.944 268 S HN 0.329 nan 8.310 nan 0.000 0.433 269 V N -0.190 119.702 119.914 -0.036 0.000 3.241 269 V HA 0.073 4.194 4.120 0.001 0.000 0.269 269 V C 1.421 177.486 176.094 -0.048 0.000 1.151 269 V CA 1.420 63.694 62.300 -0.043 0.000 1.158 269 V CB -0.952 30.842 31.823 -0.048 0.000 0.764 269 V HN 0.551 nan 8.190 nan 0.000 0.508 270 Q N 0.516 120.296 119.800 -0.034 0.000 2.198 270 Q HA 0.437 4.777 4.340 0.001 0.000 0.209 270 Q C 1.654 177.644 176.000 -0.016 0.000 0.848 270 Q CA 0.453 56.239 55.803 -0.029 0.000 0.974 270 Q CB 0.977 29.706 28.738 -0.015 0.000 1.115 270 Q HN 0.825 nan 8.270 nan 0.000 0.494 271 G N 1.377 110.158 108.800 -0.032 0.000 2.258 271 G HA2 -0.237 3.724 3.960 0.001 0.000 0.233 271 G HA3 -0.237 3.724 3.960 0.001 0.000 0.233 271 G C 0.228 175.091 174.900 -0.062 0.000 1.006 271 G CA -0.022 45.047 45.100 -0.051 0.000 0.620 271 G HN 0.372 nan 8.290 nan 0.000 0.511 272 D N 2.249 122.638 120.400 -0.017 0.000 2.662 272 D HA 0.452 5.092 4.640 0.001 0.000 0.228 272 D C 1.958 178.205 176.300 -0.088 0.000 1.090 272 D CA 1.140 55.120 54.000 -0.033 0.000 1.118 272 D CB 0.053 40.838 40.800 -0.026 0.000 1.129 272 D HN 0.730 nan 8.370 nan 0.000 0.472 273 K N 0.984 121.252 120.400 -0.220 0.000 2.032 273 K HA -0.191 4.129 4.320 0.001 0.000 0.209 273 K C 1.907 178.288 176.600 -0.366 0.000 1.048 273 K CA 1.301 57.357 56.287 -0.385 0.000 0.927 273 K CB -1.244 30.855 32.500 -0.668 0.000 0.712 273 K HN 0.487 nan 8.250 nan 0.000 0.441 274 W N 0.187 121.485 121.300 -0.002 0.000 2.379 274 W HA -0.037 4.624 4.660 0.001 0.000 0.307 274 W C 2.662 179.187 176.519 0.011 0.000 1.200 274 W CA 1.080 58.426 57.345 0.002 0.000 1.297 274 W CB 0.020 29.472 29.460 -0.013 0.000 1.140 274 W HN 0.331 nan 8.180 nan 0.000 0.507 275 R N 1.042 121.640 120.500 0.162 0.000 2.081 275 R HA -0.157 4.183 4.340 0.001 0.000 0.235 275 R C 2.230 178.634 176.300 0.173 0.000 1.131 275 R CA 1.916 58.060 56.100 0.072 0.000 0.960 275 R CB -0.654 29.513 30.300 -0.222 0.000 0.856 275 R HN 0.104 nan 8.270 nan 0.000 0.436 276 A N 1.095 123.975 122.820 0.100 0.000 1.933 276 A HA -0.153 4.167 4.320 0.001 0.000 0.218 276 A C 2.061 179.769 177.584 0.207 0.000 1.175 276 A CA 1.321 53.449 52.037 0.152 0.000 0.628 276 A CB -0.587 18.455 19.000 0.071 0.000 0.814 276 A HN 0.423 nan 8.150 nan 0.000 0.444 277 L N 0.045 121.371 121.223 0.171 0.000 2.017 277 L HA -0.020 4.320 4.340 0.001 0.000 0.208 277 L C 2.433 179.447 176.870 0.239 0.000 1.073 277 L CA 2.339 57.305 54.840 0.210 0.000 0.745 277 L CB -1.022 41.181 42.059 0.241 0.000 0.894 277 L HN 0.300 nan 8.230 nan 0.000 0.432 278 G N -1.624 107.312 108.800 0.226 0.000 2.446 278 G HA2 -0.349 3.611 3.960 0.001 0.000 0.217 278 G HA3 -0.349 3.611 3.960 0.001 0.000 0.217 278 G C 1.419 176.385 174.900 0.109 0.000 1.168 278 G CA 1.198 46.383 45.100 0.142 0.000 0.771 278 G HN 0.470 nan 8.290 nan 0.000 0.551 279 Y N 1.283 121.632 120.300 0.081 0.000 2.145 279 Y HA -0.019 4.531 4.550 0.001 0.000 0.286 279 Y C 3.199 179.146 175.900 0.078 0.000 1.145 279 Y CA 1.134 59.280 58.100 0.078 0.000 1.148 279 Y CB -0.452 38.079 38.460 0.119 0.000 0.981 279 Y HN 0.269 nan 8.280 nan 0.000 0.507 280 A N -0.009 122.984 122.820 0.287 0.000 1.908 280 A HA -0.296 4.024 4.320 0.001 0.000 0.218 280 A C 2.152 179.867 177.584 0.219 0.000 1.181 280 A CA 2.213 54.405 52.037 0.258 0.000 0.627 280 A CB -0.659 18.526 19.000 0.308 0.000 0.818 280 A HN 0.357 nan 8.150 nan 0.000 0.445 281 K N 0.181 120.721 120.400 0.233 0.000 2.057 281 K HA 0.013 4.333 4.320 0.001 0.000 0.207 281 K C 1.941 178.468 176.600 -0.122 0.000 1.049 281 K CA 1.784 58.160 56.287 0.148 0.000 0.931 281 K CB -0.582 32.030 32.500 0.186 0.000 0.714 281 K HN 0.319 nan 8.250 nan 0.000 0.440 282 A N 0.558 123.326 122.820 -0.087 0.000 1.930 282 A HA -0.022 4.299 4.320 0.001 0.000 0.217 282 A C 2.242 179.725 177.584 -0.168 0.000 1.175 282 A CA 1.424 53.366 52.037 -0.158 0.000 0.627 282 A CB -0.582 18.308 19.000 -0.183 0.000 0.815 282 A HN 0.354 nan 8.150 nan 0.000 0.443 283 I N 0.420 120.931 120.570 -0.098 0.000 2.361 283 I HA -0.256 3.914 4.170 0.001 0.000 0.251 283 I C 2.519 178.522 176.117 -0.189 0.000 1.133 283 I CA 1.415 62.666 61.300 -0.081 0.000 1.413 283 I CB -0.364 37.653 38.000 0.027 0.000 1.073 283 I HN 0.542 nan 8.210 nan 0.000 0.424 284 N N 1.686 120.165 118.700 -0.369 0.000 2.135 284 N HA -0.154 4.586 4.740 0.001 0.000 0.186 284 N C 1.980 177.200 175.510 -0.483 0.000 1.027 284 N CA 1.581 54.245 53.050 -0.643 0.000 0.849 284 N CB 0.053 37.537 38.487 -1.673 0.000 1.002 284 N HN 0.288 nan 8.380 nan 0.000 0.425 285 A N 1.970 124.539 122.820 -0.417 0.000 1.892 285 A HA -0.117 4.204 4.320 0.001 0.000 0.218 285 A C 2.558 180.034 177.584 -0.181 0.000 1.188 285 A CA 1.145 53.023 52.037 -0.265 0.000 0.631 285 A CB -0.869 17.988 19.000 -0.238 0.000 0.822 285 A HN 0.368 nan 8.150 nan 0.000 0.447 286 L N -0.946 120.160 121.223 -0.195 0.000 1.994 286 L HA -0.228 4.112 4.340 0.001 0.000 0.208 286 L C 2.639 179.475 176.870 -0.057 0.000 1.071 286 L CA 1.966 56.723 54.840 -0.139 0.000 0.745 286 L CB -0.500 41.479 42.059 -0.134 0.000 0.892 286 L HN 0.364 nan 8.230 nan 0.000 0.431 287 K N -0.115 120.229 120.400 -0.094 0.000 2.107 287 K HA -0.204 4.116 4.320 0.001 0.000 0.211 287 K C 1.551 178.119 176.600 -0.053 0.000 1.049 287 K CA 1.910 58.151 56.287 -0.077 0.000 0.927 287 K CB -0.280 32.157 32.500 -0.105 0.000 0.714 287 K HN 0.369 nan 8.250 nan 0.000 0.452 288 S N -0.077 115.594 115.700 -0.049 0.000 2.526 288 S HA 0.173 4.643 4.470 0.001 0.000 0.247 288 S C -0.122 174.553 174.600 0.125 0.000 1.076 288 S CA -0.912 57.289 58.200 0.002 0.000 1.105 288 S CB -0.480 62.694 63.200 -0.043 0.000 0.793 288 S HN 0.174 nan 8.310 nan 0.000 0.458 289 F N 3.015 122.939 119.950 -0.045 0.000 2.384 289 F HA 0.327 4.855 4.527 0.001 0.000 0.338 289 F C 1.581 177.412 175.800 0.052 0.000 1.103 289 F CA -1.024 56.937 58.000 -0.065 0.000 1.157 289 F CB 0.948 39.862 39.000 -0.143 0.000 1.167 289 F HN 0.464 nan 8.300 nan 0.000 0.529 290 H N 2.082 120.787 119.070 -0.609 0.000 2.574 290 H HA 0.184 4.741 4.556 0.001 0.000 0.277 290 H C -0.499 174.596 175.328 -0.388 0.000 1.058 290 H CA 0.241 56.048 56.048 -0.401 0.000 1.171 290 H CB -0.472 29.039 29.762 -0.419 0.000 1.304 290 H HN 0.467 nan 8.280 nan 0.000 0.620 291 K N -2.141 118.061 120.400 -0.330 0.000 2.960 291 K HA 0.262 4.583 4.320 0.001 0.000 0.296 291 K C -3.700 172.946 176.600 0.077 0.000 1.092 291 K CA -1.785 54.363 56.287 -0.232 0.000 0.847 291 K CB 0.519 32.888 32.500 -0.217 0.000 1.458 291 K HN -0.130 nan 8.250 nan 0.000 0.359 292 P HA 0.106 nan 4.420 nan 0.000 0.276 292 P C -0.513 176.862 177.300 0.125 0.000 1.243 292 P CA -0.506 62.669 63.100 0.125 0.000 0.768 292 P CB 0.922 32.664 31.700 0.071 0.000 0.856 293 V N 4.018 124.002 119.914 0.116 0.000 2.540 293 V HA -0.013 4.107 4.120 0.001 0.000 0.297 293 V C 1.509 177.622 176.094 0.031 0.000 1.024 293 V CA 1.248 63.575 62.300 0.044 0.000 1.105 293 V CB 0.006 31.766 31.823 -0.104 0.000 0.938 293 V HN 0.730 nan 8.190 nan 0.000 0.482 294 T N -0.476 114.102 114.554 0.040 0.000 3.010 294 T HA 0.237 4.588 4.350 0.001 0.000 0.257 294 T C 0.456 175.178 174.700 0.037 0.000 1.020 294 T CA 0.354 62.475 62.100 0.035 0.000 0.938 294 T CB 0.269 69.160 68.868 0.037 0.000 1.049 294 T HN 0.761 nan 8.240 nan 0.000 0.522 295 S N -0.397 115.323 115.700 0.035 0.000 2.564 295 S HA 0.499 4.970 4.470 0.001 0.000 0.274 295 S C 0.165 174.807 174.600 0.070 0.000 1.124 295 S CA -0.955 57.281 58.200 0.061 0.000 0.869 295 S CB 1.345 64.583 63.200 0.063 0.000 1.105 295 S HN 0.127 nan 8.310 nan 0.000 0.472 296 Y N 1.389 121.673 120.300 -0.026 0.000 2.274 296 Y HA -0.129 4.421 4.550 0.001 0.000 0.290 296 Y C 2.588 178.464 175.900 -0.040 0.000 1.145 296 Y CA 2.214 60.292 58.100 -0.036 0.000 1.203 296 Y CB -0.038 38.406 38.460 -0.026 0.000 0.984 296 Y HN 0.912 nan 8.280 nan 0.000 0.533 297 Q N 0.356 120.275 119.800 0.199 0.000 2.079 297 Q HA -0.241 4.099 4.340 0.001 0.000 0.200 297 Q C 2.293 178.295 176.000 0.003 0.000 0.974 297 Q CA 1.883 57.753 55.803 0.112 0.000 0.840 297 Q CB -0.233 28.566 28.738 0.102 0.000 0.898 297 Q HN 0.678 nan 8.270 nan 0.000 0.430 298 E N -0.313 119.884 120.200 -0.004 0.000 2.031 298 E HA -0.228 4.123 4.350 0.001 0.000 0.193 298 E C 1.878 178.386 176.600 -0.153 0.000 0.994 298 E CA 1.081 57.463 56.400 -0.029 0.000 0.800 298 E CB -0.252 29.457 29.700 0.016 0.000 0.752 298 E HN 0.466 nan 8.360 nan 0.000 0.447 299 A N 0.708 123.396 122.820 -0.219 0.000 1.903 299 A HA -0.263 4.057 4.320 0.001 0.000 0.219 299 A C 2.482 179.875 177.584 -0.318 0.000 1.191 299 A CA 1.749 53.588 52.037 -0.330 0.000 0.638 299 A CB -1.166 17.632 19.000 -0.336 0.000 0.823 299 A HN 0.572 nan 8.150 nan 0.000 0.451 300 C N 0.247 119.365 119.300 -0.304 0.000 2.422 300 C HA -0.035 4.425 4.460 0.001 0.000 0.286 300 C C 3.235 178.139 174.990 -0.144 0.000 1.412 300 C CA 1.208 60.080 59.018 -0.242 0.000 1.786 300 C CB -1.475 26.142 27.740 -0.207 0.000 1.835 300 C HN 0.810 nan 8.230 nan 0.000 0.533 301 S N 0.308 115.938 115.700 -0.117 0.000 2.461 301 S HA 0.105 4.576 4.470 0.001 0.000 0.228 301 S C 0.471 175.032 174.600 -0.065 0.000 1.005 301 S CA 0.489 58.655 58.200 -0.056 0.000 0.942 301 S CB -0.546 62.652 63.200 -0.003 0.000 0.776 301 S HN 0.618 nan 8.310 nan 0.000 0.514 302 I N 3.360 123.843 120.570 -0.145 0.000 2.379 302 I HA 0.286 4.456 4.170 0.001 0.000 0.290 302 I C -2.523 173.521 176.117 -0.122 0.000 1.063 302 I CA -2.433 58.778 61.300 -0.149 0.000 1.351 302 I CB 0.556 38.362 38.000 -0.322 0.000 1.410 302 I HN -0.027 nan 8.210 nan 0.000 0.505 303 P HA 0.050 nan 4.420 nan 0.000 0.265 303 P C 0.833 178.086 177.300 -0.078 0.000 1.193 303 P CA 0.634 63.701 63.100 -0.056 0.000 0.765 303 P CB 0.666 32.354 31.700 -0.020 0.000 0.823 304 G N 2.294 111.048 108.800 -0.077 0.000 2.195 304 G HA2 -0.189 3.772 3.960 0.001 0.000 0.224 304 G HA3 -0.189 3.772 3.960 0.001 0.000 0.224 304 G C -0.014 174.808 174.900 -0.130 0.000 0.990 304 G CA -0.419 44.630 45.100 -0.085 0.000 0.639 304 G HN 0.488 nan 8.290 nan 0.000 0.514 305 I N 1.593 122.070 120.570 -0.155 0.000 2.439 305 I HA 0.592 4.763 4.170 0.001 0.000 0.285 305 I C 0.889 176.894 176.117 -0.187 0.000 1.021 305 I CA -0.402 60.779 61.300 -0.198 0.000 1.091 305 I CB 1.588 39.439 38.000 -0.248 0.000 1.242 305 I HN 0.167 nan 8.210 nan 0.000 0.439 306 G N 4.302 112.996 108.800 -0.176 0.000 2.671 306 G HA2 0.355 4.316 3.960 0.001 0.000 0.275 306 G HA3 0.355 4.316 3.960 0.001 0.000 0.275 306 G C 0.503 175.297 174.900 -0.177 0.000 1.368 306 G CA -0.432 44.581 45.100 -0.146 0.000 1.044 306 G HN 0.559 nan 8.290 nan 0.000 0.543 307 K N -0.524 119.817 120.400 -0.099 0.000 2.009 307 K HA -0.109 4.211 4.320 0.001 0.000 0.210 307 K C 2.744 179.333 176.600 -0.018 0.000 1.049 307 K CA 1.144 57.416 56.287 -0.025 0.000 0.929 307 K CB -0.112 32.453 32.500 0.109 0.000 0.714 307 K HN 0.230 nan 8.250 nan 0.000 0.440 308 R N 0.384 120.868 120.500 -0.026 0.000 2.083 308 R HA -0.142 4.199 4.340 0.001 0.000 0.237 308 R C 2.294 178.554 176.300 -0.067 0.000 1.137 308 R CA 1.418 57.507 56.100 -0.019 0.000 0.951 308 R CB -0.581 29.701 30.300 -0.029 0.000 0.851 308 R HN 0.219 nan 8.270 nan 0.000 0.434 309 M N 0.812 120.318 119.600 -0.156 0.000 2.117 309 M HA -0.041 4.440 4.480 0.001 0.000 0.262 309 M C 2.204 178.397 176.300 -0.179 0.000 1.065 309 M CA 1.683 56.858 55.300 -0.208 0.000 1.114 309 M CB -0.567 31.868 32.600 -0.275 0.000 1.361 309 M HN 0.177 nan 8.290 nan 0.000 0.408 310 A N -0.372 122.293 122.820 -0.258 0.000 1.908 310 A HA -0.234 4.087 4.320 0.001 0.000 0.218 310 A C 1.991 179.504 177.584 -0.117 0.000 1.181 310 A CA 2.099 53.921 52.037 -0.358 0.000 0.627 310 A CB -0.931 17.523 19.000 -0.909 0.000 0.818 310 A HN 0.658 nan 8.150 nan 0.000 0.445 311 E N -0.103 120.122 120.200 0.041 0.000 2.065 311 E HA -0.262 4.089 4.350 0.001 0.000 0.201 311 E C 2.108 178.764 176.600 0.093 0.000 1.016 311 E CA 1.786 58.290 56.400 0.174 0.000 0.818 311 E CB -0.242 29.547 29.700 0.149 0.000 0.749 311 E HN 0.619 nan 8.360 nan 0.000 0.453 312 K N 0.397 120.828 120.400 0.052 0.000 2.057 312 K HA -0.113 4.208 4.320 0.001 0.000 0.207 312 K C 2.266 178.887 176.600 0.035 0.000 1.049 312 K CA 1.021 57.343 56.287 0.058 0.000 0.931 312 K CB -0.178 32.370 32.500 0.079 0.000 0.714 312 K HN 0.150 nan 8.250 nan 0.000 0.440 313 I N 1.292 121.857 120.570 -0.009 0.000 2.127 313 I HA -0.296 3.875 4.170 0.001 0.000 0.241 313 I C 2.175 178.293 176.117 0.002 0.000 1.075 313 I CA 1.088 62.371 61.300 -0.028 0.000 1.334 313 I CB -0.307 37.637 38.000 -0.094 0.000 1.040 313 I HN 0.130 nan 8.210 nan 0.000 0.405 314 I N 0.542 121.127 120.570 0.026 0.000 2.493 314 I HA -0.232 3.938 4.170 0.001 0.000 0.254 314 I C 2.482 178.635 176.117 0.060 0.000 1.160 314 I CA 1.357 62.692 61.300 0.058 0.000 1.445 314 I CB -1.193 36.882 38.000 0.125 0.000 1.086 314 I HN 0.415 nan 8.210 nan 0.000 0.433 315 E N 1.389 121.628 120.200 0.064 0.000 2.072 315 E HA -0.188 4.163 4.350 0.001 0.000 0.191 315 E C 2.375 179.012 176.600 0.062 0.000 0.985 315 E CA 1.087 57.526 56.400 0.065 0.000 0.801 315 E CB 0.089 29.833 29.700 0.073 0.000 0.750 315 E HN 0.432 nan 8.360 nan 0.000 0.452 316 I N 0.800 121.400 120.570 0.050 0.000 2.202 316 I HA -0.235 3.936 4.170 0.001 0.000 0.242 316 I C 2.590 178.726 176.117 0.032 0.000 1.091 316 I CA 0.413 61.735 61.300 0.037 0.000 1.368 316 I CB -0.269 37.742 38.000 0.019 0.000 1.058 316 I HN 0.223 nan 8.210 nan 0.000 0.410 317 L N 0.887 122.127 121.223 0.028 0.000 2.013 317 L HA -0.236 4.105 4.340 0.001 0.000 0.212 317 L C 2.417 179.308 176.870 0.035 0.000 1.073 317 L CA 2.034 56.891 54.840 0.027 0.000 0.753 317 L CB -0.590 41.484 42.059 0.024 0.000 0.890 317 L HN 0.186 nan 8.230 nan 0.000 0.432 318 E N -0.720 119.505 120.200 0.042 0.000 2.086 318 E HA -0.046 4.304 4.350 0.001 0.000 0.190 318 E C 2.297 178.929 176.600 0.052 0.000 0.975 318 E CA 1.278 57.703 56.400 0.043 0.000 0.813 318 E CB -0.245 29.479 29.700 0.040 0.000 0.768 318 E HN 0.712 nan 8.360 nan 0.000 0.457 319 S N -1.111 114.629 115.700 0.067 0.000 2.492 319 S HA 0.226 4.697 4.470 0.001 0.000 0.218 319 S C 1.711 176.406 174.600 0.157 0.000 1.016 319 S CA 0.815 59.072 58.200 0.093 0.000 0.916 319 S CB 0.597 63.852 63.200 0.092 0.000 0.791 319 S HN 0.289 nan 8.310 nan 0.000 0.513 320 G N 0.457 109.325 108.800 0.114 0.000 2.179 320 G HA2 -0.215 3.746 3.960 0.001 0.000 0.260 320 G HA3 -0.215 3.746 3.960 0.001 0.000 0.260 320 G C -0.035 174.843 174.900 -0.037 0.000 0.977 320 G CA 0.558 45.701 45.100 0.073 0.000 0.641 320 G HN 0.731 nan 8.290 nan 0.000 0.533 321 H N -1.795 117.286 119.070 0.019 0.000 2.894 321 H HA 0.757 5.315 4.556 0.003 0.000 0.368 321 H C -0.812 174.533 175.328 0.028 0.000 1.181 321 H CA -0.836 55.223 56.048 0.019 0.000 1.146 321 H CB 1.824 31.595 29.762 0.015 0.000 1.839 321 H HN 0.274 nan 8.280 nan 0.000 0.557 322 L N 1.657 122.961 121.223 0.135 0.000 2.401 322 L HA 0.411 4.751 4.340 0.001 0.000 0.263 322 L C 1.349 178.286 176.870 0.111 0.000 1.004 322 L CA -0.207 54.694 54.840 0.101 0.000 0.881 322 L CB 0.335 42.433 42.059 0.065 0.000 1.219 322 L HN 0.820 nan 8.230 nan 0.000 0.441 323 R N 3.420 123.992 120.500 0.120 0.000 2.133 323 R HA -0.221 4.120 4.340 0.001 0.000 0.247 323 R C 1.850 178.254 176.300 0.173 0.000 1.151 323 R CA 2.399 58.578 56.100 0.131 0.000 0.971 323 R CB -1.123 29.253 30.300 0.128 0.000 0.866 323 R HN 0.781 nan 8.270 nan 0.000 0.447 324 K N 0.252 120.740 120.400 0.147 0.000 2.103 324 K HA -0.046 4.275 4.320 0.001 0.000 0.207 324 K C 2.219 178.876 176.600 0.095 0.000 1.048 324 K CA 1.599 57.974 56.287 0.148 0.000 0.930 324 K CB -0.328 32.235 32.500 0.104 0.000 0.716 324 K HN 0.469 nan 8.250 nan 0.000 0.444 325 L N 0.869 122.115 121.223 0.038 0.000 2.129 325 L HA -0.216 4.125 4.340 0.001 0.000 0.212 325 L C 1.335 178.185 176.870 -0.033 0.000 1.087 325 L CA 1.206 56.036 54.840 -0.017 0.000 0.757 325 L CB -0.483 41.566 42.059 -0.015 0.000 0.896 325 L HN 0.188 nan 8.230 nan 0.000 0.434 326 D N -1.499 118.879 120.400 -0.037 0.000 2.378 326 D HA -0.094 4.546 4.640 0.001 0.000 0.227 326 D C 1.416 177.484 176.300 -0.387 0.000 1.012 326 D CA 0.891 54.782 54.000 -0.182 0.000 0.905 326 D CB 0.000 40.672 40.800 -0.213 0.000 0.895 326 D HN 0.375 nan 8.370 nan 0.000 0.532 327 H N -0.826 118.231 119.070 -0.022 0.000 2.785 327 H HA 0.254 4.810 4.556 -0.000 0.000 0.268 327 H C 0.275 175.574 175.328 -0.047 0.000 1.153 327 H CA -0.321 55.712 56.048 -0.023 0.000 1.111 327 H CB 1.057 30.814 29.762 -0.009 0.000 1.633 327 H HN 0.119 nan 8.280 nan 0.000 0.576 328 I N 2.048 122.612 120.570 -0.010 0.000 2.533 328 I HA -0.072 4.099 4.170 0.001 0.000 0.284 328 I C 1.031 177.111 176.117 -0.063 0.000 1.109 328 I CA 0.143 61.402 61.300 -0.067 0.000 1.412 328 I CB 0.825 38.756 38.000 -0.114 0.000 1.396 328 I HN 0.068 nan 8.210 nan 0.000 0.543 329 S N 4.801 120.459 115.700 -0.070 0.000 2.554 329 S HA -0.091 4.380 4.470 0.001 0.000 0.290 329 S C 1.428 175.978 174.600 -0.085 0.000 1.309 329 S CA -0.117 58.039 58.200 -0.073 0.000 1.047 329 S CB 0.411 63.547 63.200 -0.105 0.000 0.828 329 S HN 0.717 nan 8.310 nan 0.000 0.509 330 E N 2.635 122.802 120.200 -0.056 0.000 2.338 330 E HA -0.106 4.244 4.350 0.001 0.000 0.197 330 E C 1.822 178.387 176.600 -0.058 0.000 1.007 330 E CA 1.189 57.570 56.400 -0.031 0.000 0.849 330 E CB -0.298 29.414 29.700 0.021 0.000 0.774 330 E HN 0.699 nan 8.360 nan 0.000 0.506 331 S N 1.056 116.650 115.700 -0.177 0.000 2.406 331 S HA -0.112 4.359 4.470 0.001 0.000 0.228 331 S C 2.125 176.547 174.600 -0.297 0.000 1.020 331 S CA 0.712 58.661 58.200 -0.418 0.000 0.965 331 S CB -0.644 61.975 63.200 -0.968 0.000 0.798 331 S HN 0.156 nan 8.310 nan 0.000 0.488 332 V N 3.719 123.503 119.914 -0.215 0.000 2.242 332 V HA -0.236 3.885 4.120 0.001 0.000 0.257 332 V C -0.135 175.881 176.094 -0.131 0.000 1.073 332 V CA 2.683 64.885 62.300 -0.163 0.000 1.058 332 V CB -2.049 29.693 31.823 -0.135 0.000 0.664 332 V HN 0.392 nan 8.190 nan 0.000 0.451 333 P HA -0.126 nan 4.420 nan 0.000 0.216 333 P C 1.807 179.042 177.300 -0.109 0.000 1.153 333 P CA 1.520 64.575 63.100 -0.074 0.000 0.858 333 P CB -0.090 31.581 31.700 -0.047 0.000 0.789 334 V N -0.874 118.943 119.914 -0.161 0.000 2.488 334 V HA -0.162 3.959 4.120 0.001 0.000 0.246 334 V C 2.402 178.207 176.094 -0.482 0.000 1.046 334 V CA 1.355 63.449 62.300 -0.345 0.000 1.053 334 V CB -1.160 30.526 31.823 -0.228 0.000 0.679 334 V HN 0.075 nan 8.190 nan 0.000 0.458 335 L N 0.157 121.214 121.223 -0.277 0.000 2.131 335 L HA -0.211 4.130 4.340 0.001 0.000 0.210 335 L C 2.567 179.419 176.870 -0.031 0.000 1.092 335 L CA 2.050 56.807 54.840 -0.139 0.000 0.759 335 L CB -0.498 41.479 42.059 -0.137 0.000 0.903 335 L HN 0.482 nan 8.230 nan 0.000 0.435 336 E N 0.550 120.721 120.200 -0.048 0.000 2.107 336 E HA -0.243 4.107 4.350 0.001 0.000 0.191 336 E C 2.235 178.899 176.600 0.107 0.000 0.982 336 E CA 0.699 57.114 56.400 0.025 0.000 0.809 336 E CB 0.034 29.737 29.700 0.004 0.000 0.756 336 E HN 0.286 nan 8.360 nan 0.000 0.459 337 L N 0.374 121.635 121.223 0.064 0.000 2.017 337 L HA -0.125 4.216 4.340 0.001 0.000 0.208 337 L C 1.997 179.130 176.870 0.438 0.000 1.073 337 L CA 1.787 56.741 54.840 0.190 0.000 0.745 337 L CB -0.582 41.504 42.059 0.045 0.000 0.894 337 L HN 0.254 nan 8.230 nan 0.000 0.432 338 F N -0.643 119.453 119.950 0.244 0.000 2.186 338 F HA -0.168 4.360 4.527 0.001 0.000 0.299 338 F C 2.542 178.539 175.800 0.328 0.000 1.090 338 F CA 0.578 58.791 58.000 0.355 0.000 1.307 338 F CB -0.503 38.791 39.000 0.490 0.000 1.019 338 F HN 0.317 nan 8.300 nan 0.000 0.489 339 S N -0.450 115.482 115.700 0.387 0.000 2.555 339 S HA -0.092 4.378 4.470 0.001 0.000 0.230 339 S C 1.254 175.980 174.600 0.210 0.000 0.978 339 S CA 0.460 58.794 58.200 0.222 0.000 0.934 339 S CB -0.498 62.765 63.200 0.104 0.000 0.766 339 S HN 0.273 nan 8.310 nan 0.000 0.533 340 N N 1.412 120.291 118.700 0.299 0.000 2.550 340 N HA 0.196 4.937 4.740 0.001 0.000 0.186 340 N C 0.061 175.743 175.510 0.287 0.000 1.110 340 N CA 0.327 53.526 53.050 0.248 0.000 0.912 340 N CB -0.254 38.402 38.487 0.282 0.000 0.968 340 N HN 0.551 nan 8.380 nan 0.000 0.448 341 I N 0.569 121.387 120.570 0.413 0.000 2.396 341 I HA 0.019 4.189 4.170 0.001 0.000 0.289 341 I C 0.294 176.623 176.117 0.353 0.000 1.056 341 I CA -0.728 60.835 61.300 0.438 0.000 1.365 341 I CB 0.485 38.764 38.000 0.466 0.000 1.407 341 I HN 0.067 nan 8.210 nan 0.000 0.509 342 W N 7.161 128.605 121.300 0.240 0.000 2.417 342 W HA 0.285 4.946 4.660 0.001 0.000 0.332 342 W C 1.239 177.851 176.519 0.156 0.000 1.413 342 W CA 1.517 58.975 57.345 0.189 0.000 1.299 342 W CB 0.445 30.059 29.460 0.256 0.000 1.304 342 W HN 0.797 nan 8.180 nan 0.000 0.565 343 G N 3.082 111.788 108.800 -0.156 0.000 2.213 343 G HA2 -0.085 3.876 3.960 0.001 0.000 0.226 343 G HA3 -0.085 3.876 3.960 0.001 0.000 0.226 343 G C -0.242 174.632 174.900 -0.042 0.000 0.992 343 G CA -0.224 44.849 45.100 -0.046 0.000 0.632 343 G HN 1.287 nan 8.290 nan 0.000 0.511 344 A N 0.347 123.157 122.820 -0.017 0.000 2.291 344 A HA 0.885 5.205 4.320 0.001 0.000 0.311 344 A C 0.680 178.212 177.584 -0.087 0.000 1.224 344 A CA 0.847 52.842 52.037 -0.070 0.000 0.821 344 A CB 1.130 20.138 19.000 0.013 0.000 1.172 344 A HN 1.587 nan 8.150 nan 0.000 0.494 345 G N 0.277 108.994 108.800 -0.137 0.000 2.736 345 G HA2 0.442 4.403 3.960 0.001 0.000 0.229 345 G HA3 0.442 4.403 3.960 0.001 0.000 0.229 345 G C 1.145 175.990 174.900 -0.093 0.000 1.380 345 G CA 0.510 45.542 45.100 -0.113 0.000 1.040 345 G HN 0.998 nan 8.290 nan 0.000 0.568 346 T N -1.062 113.442 114.554 -0.083 0.000 2.746 346 T HA -0.090 4.260 4.350 0.001 0.000 0.267 346 T C 2.032 176.688 174.700 -0.074 0.000 1.039 346 T CA 1.392 63.454 62.100 -0.063 0.000 1.142 346 T CB -0.146 68.684 68.868 -0.063 0.000 0.866 346 T HN 0.236 nan 8.240 nan 0.000 0.444 347 K N 1.080 121.422 120.400 -0.097 0.000 2.026 347 K HA -0.015 4.306 4.320 0.001 0.000 0.208 347 K C 2.633 179.136 176.600 -0.162 0.000 1.048 347 K CA 1.664 57.889 56.287 -0.102 0.000 0.929 347 K CB -1.245 31.197 32.500 -0.096 0.000 0.713 347 K HN 0.456 nan 8.250 nan 0.000 0.439 348 T N 1.475 115.872 114.554 -0.262 0.000 2.788 348 T HA -0.101 4.250 4.350 0.001 0.000 0.268 348 T C 1.953 176.311 174.700 -0.571 0.000 1.044 348 T CA 1.410 63.188 62.100 -0.536 0.000 1.139 348 T CB -0.202 68.257 68.868 -0.681 0.000 0.867 348 T HN 0.326 nan 8.240 nan 0.000 0.454 349 A N 1.435 124.129 122.820 -0.210 0.000 1.877 349 A HA -0.178 4.143 4.320 0.001 0.000 0.216 349 A C 2.295 180.033 177.584 0.256 0.000 1.186 349 A CA 1.577 53.720 52.037 0.177 0.000 0.620 349 A CB -0.687 18.430 19.000 0.196 0.000 0.822 349 A HN 0.527 nan 8.150 nan 0.000 0.443 350 Q N -1.310 118.543 119.800 0.088 0.000 2.096 350 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 350 Q C 2.218 178.313 176.000 0.157 0.000 0.982 350 Q CA 1.753 57.621 55.803 0.109 0.000 0.850 350 Q CB -0.298 28.454 28.738 0.023 0.000 0.901 350 Q HN 0.811 nan 8.270 nan 0.000 0.422 351 M N -0.337 119.291 119.600 0.047 0.000 2.080 351 M HA -0.217 4.264 4.480 0.001 0.000 0.260 351 M C 1.342 177.763 176.300 0.202 0.000 1.068 351 M CA 1.651 56.981 55.300 0.049 0.000 1.109 351 M CB -0.110 32.445 32.600 -0.075 0.000 1.342 351 M HN 0.273 nan 8.290 nan 0.000 0.405 352 W N -0.205 121.209 121.300 0.191 0.000 2.358 352 W HA -0.206 4.454 4.660 0.000 0.000 0.303 352 W C 2.373 179.025 176.519 0.221 0.000 1.208 352 W CA 1.186 58.680 57.345 0.249 0.000 1.274 352 W CB -1.658 27.975 29.460 0.289 0.000 1.138 352 W HN 0.397 nan 8.180 nan 0.000 0.515 353 Y N 1.576 122.170 120.300 0.491 0.000 2.145 353 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 353 Y C 2.888 178.847 175.900 0.098 0.000 1.145 353 Y CA 3.727 62.013 58.100 0.310 0.000 1.148 353 Y CB -0.871 37.710 38.460 0.201 0.000 0.981 353 Y HN 0.083 nan 8.280 nan 0.000 0.507 354 Q N 0.399 120.330 119.800 0.218 0.000 2.364 354 Q HA -0.179 4.161 4.340 0.001 0.000 0.209 354 Q C 1.693 177.629 176.000 -0.108 0.000 0.977 354 Q CA 1.842 57.685 55.803 0.067 0.000 0.885 354 Q CB -0.834 27.957 28.738 0.089 0.000 0.941 354 Q HN 0.799 nan 8.270 nan 0.000 0.464 355 Q N -1.438 118.216 119.800 -0.243 0.000 2.320 355 Q HA 0.353 4.694 4.340 0.001 0.000 0.201 355 Q C 1.123 176.726 176.000 -0.662 0.000 0.910 355 Q CA 0.156 55.657 55.803 -0.504 0.000 0.946 355 Q CB 0.515 28.779 28.738 -0.790 0.000 1.062 355 Q HN 0.799 nan 8.270 nan 0.000 0.503 356 G N 0.783 109.318 108.800 -0.441 0.000 2.176 356 G HA2 -0.279 3.682 3.960 0.001 0.000 0.253 356 G HA3 -0.279 3.682 3.960 0.001 0.000 0.253 356 G C 0.013 174.838 174.900 -0.126 0.000 0.979 356 G CA -0.422 44.495 45.100 -0.305 0.000 0.641 356 G HN 0.386 nan 8.290 nan 0.000 0.530 357 F N 0.297 120.248 119.950 0.001 0.000 2.471 357 F HA 0.512 5.039 4.527 0.001 0.000 0.353 357 F C 1.748 177.701 175.800 0.256 0.000 1.113 357 F CA -0.674 57.371 58.000 0.075 0.000 1.262 357 F CB 0.666 39.657 39.000 -0.014 0.000 1.146 357 F HN -0.109 nan 8.300 nan 0.000 0.578 358 R N 0.448 121.217 120.500 0.450 0.000 2.573 358 R HA 0.093 4.433 4.340 0.001 0.000 0.224 358 R C 0.036 176.533 176.300 0.329 0.000 0.904 358 R CA 0.295 56.587 56.100 0.320 0.000 0.995 358 R CB 0.475 30.840 30.300 0.108 0.000 1.430 358 R HN 0.625 nan 8.270 nan 0.000 0.631 359 S N -0.605 115.263 115.700 0.280 0.000 2.648 359 S HA 0.414 4.885 4.470 0.001 0.000 0.305 359 S C 1.174 175.827 174.600 0.089 0.000 1.094 359 S CA -0.750 57.549 58.200 0.166 0.000 0.983 359 S CB 1.748 64.966 63.200 0.031 0.000 1.101 359 S HN 0.023 nan 8.310 nan 0.000 0.514 360 L N 0.381 121.596 121.223 -0.014 0.000 2.265 360 L HA -0.046 4.295 4.340 0.001 0.000 0.215 360 L C 2.707 179.415 176.870 -0.270 0.000 1.117 360 L CA 1.495 56.215 54.840 -0.200 0.000 0.782 360 L CB -0.498 41.368 42.059 -0.323 0.000 0.914 360 L HN 0.822 nan 8.230 nan 0.000 0.441 361 E N 0.556 120.638 120.200 -0.196 0.000 2.107 361 E HA -0.196 4.155 4.350 0.001 0.000 0.191 361 E C 1.626 178.062 176.600 -0.273 0.000 0.982 361 E CA 1.311 57.590 56.400 -0.203 0.000 0.809 361 E CB -0.027 29.595 29.700 -0.131 0.000 0.756 361 E HN 0.337 nan 8.360 nan 0.000 0.459 362 D N 0.184 120.414 120.400 -0.282 0.000 2.117 362 D HA -0.138 4.503 4.640 0.001 0.000 0.197 362 D C 1.865 177.686 176.300 -0.799 0.000 0.987 362 D CA 0.864 54.614 54.000 -0.416 0.000 0.829 362 D CB -0.117 40.534 40.800 -0.249 0.000 0.961 362 D HN 0.238 nan 8.370 nan 0.000 0.460 363 I N 0.754 120.821 120.570 -0.839 0.000 2.142 363 I HA -0.202 3.969 4.170 0.001 0.000 0.240 363 I C 2.471 178.134 176.117 -0.757 0.000 1.078 363 I CA 0.974 61.618 61.300 -1.094 0.000 1.343 363 I CB -1.031 36.301 38.000 -1.114 0.000 1.046 363 I HN 0.045 nan 8.210 nan 0.000 0.405 364 R N 0.610 120.800 120.500 -0.517 0.000 2.105 364 R HA -0.150 4.191 4.340 0.001 0.000 0.239 364 R C 2.334 178.442 176.300 -0.321 0.000 1.135 364 R CA 1.968 57.853 56.100 -0.358 0.000 0.967 364 R CB 0.110 30.249 30.300 -0.269 0.000 0.861 364 R HN 0.299 nan 8.270 nan 0.000 0.442 365 S N -0.117 115.373 115.700 -0.350 0.000 2.404 365 S HA -0.012 4.458 4.470 0.001 0.000 0.223 365 S C 1.230 175.657 174.600 -0.288 0.000 1.040 365 S CA 0.778 58.812 58.200 -0.276 0.000 0.957 365 S CB 0.300 63.363 63.200 -0.229 0.000 0.826 365 S HN 0.432 nan 8.310 nan 0.000 0.491 366 Q N -0.241 119.287 119.800 -0.453 0.000 2.140 366 Q HA 0.465 4.805 4.340 0.001 0.000 0.227 366 Q C -0.108 175.648 176.000 -0.407 0.000 0.798 366 Q CA -0.232 55.354 55.803 -0.362 0.000 0.987 366 Q CB 1.059 29.651 28.738 -0.244 0.000 1.161 366 Q HN 0.359 nan 8.270 nan 0.000 0.480 367 A N 0.923 123.342 122.820 -0.668 0.000 2.304 367 A HA 0.541 4.861 4.320 0.001 0.000 0.301 367 A C -0.166 177.336 177.584 -0.138 0.000 1.132 367 A CA -0.390 51.365 52.037 -0.471 0.000 0.819 367 A CB 1.276 19.610 19.000 -1.109 0.000 1.094 367 A HN 0.066 nan 8.150 nan 0.000 0.492 368 S N 1.074 116.848 115.700 0.124 0.000 2.523 368 S HA 0.557 5.027 4.470 0.001 0.000 0.275 368 S C -0.463 174.276 174.600 0.231 0.000 1.281 368 S CA -0.287 58.003 58.200 0.150 0.000 1.050 368 S CB -0.526 62.784 63.200 0.184 0.000 0.937 368 S HN 0.493 nan 8.310 nan 0.000 0.492 369 L N 3.907 125.215 121.223 0.141 0.000 2.354 369 L HA 0.528 4.869 4.340 0.001 0.000 0.269 369 L C 0.665 177.618 176.870 0.138 0.000 1.005 369 L CA -0.951 53.998 54.840 0.180 0.000 0.819 369 L CB 2.445 44.557 42.059 0.089 0.000 1.311 369 L HN 0.727 nan 8.230 nan 0.000 0.423 370 T N -2.936 111.713 114.554 0.157 0.000 2.847 370 T HA 0.172 4.522 4.350 0.001 0.000 0.279 370 T C 1.056 175.824 174.700 0.112 0.000 0.984 370 T CA -0.413 61.759 62.100 0.121 0.000 0.988 370 T CB 1.245 70.187 68.868 0.123 0.000 1.040 370 T HN 0.600 nan 8.240 nan 0.000 0.528 371 T N 0.817 115.427 114.554 0.094 0.000 2.684 371 T HA -0.158 4.193 4.350 0.001 0.000 0.267 371 T C 2.132 176.894 174.700 0.104 0.000 1.036 371 T CA 1.791 63.938 62.100 0.079 0.000 1.148 371 T CB -0.414 68.493 68.868 0.065 0.000 0.863 371 T HN 0.657 nan 8.240 nan 0.000 0.436 372 Q N 0.783 120.675 119.800 0.152 0.000 2.030 372 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 372 Q C 2.629 178.800 176.000 0.284 0.000 0.986 372 Q CA 1.498 57.438 55.803 0.228 0.000 0.843 372 Q CB -0.254 28.727 28.738 0.405 0.000 0.904 372 Q HN 0.607 nan 8.270 nan 0.000 0.420 373 Q N 0.115 120.082 119.800 0.277 0.000 2.096 373 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 373 Q C 2.130 178.248 176.000 0.197 0.000 0.982 373 Q CA 1.382 57.358 55.803 0.287 0.000 0.850 373 Q CB -0.258 28.659 28.738 0.299 0.000 0.901 373 Q HN 0.403 nan 8.270 nan 0.000 0.422 374 A N 0.803 123.696 122.820 0.122 0.000 1.902 374 A HA -0.184 4.137 4.320 0.001 0.000 0.217 374 A C 2.032 179.615 177.584 -0.001 0.000 1.181 374 A CA 1.238 53.296 52.037 0.034 0.000 0.623 374 A CB -0.618 18.388 19.000 0.009 0.000 0.818 374 A HN 0.325 nan 8.150 nan 0.000 0.443 375 I N -0.409 120.184 120.570 0.038 0.000 2.315 375 I HA -0.177 3.994 4.170 0.001 0.000 0.248 375 I C 2.660 178.804 176.117 0.046 0.000 1.117 375 I CA 1.021 62.333 61.300 0.021 0.000 1.404 375 I CB -0.555 37.487 38.000 0.070 0.000 1.071 375 I HN 0.405 nan 8.210 nan 0.000 0.419 376 G N 0.988 109.896 108.800 0.180 0.000 2.422 376 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 376 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 376 G C 1.625 176.610 174.900 0.143 0.000 1.146 376 G CA 0.485 45.758 45.100 0.288 0.000 0.769 376 G HN 0.242 nan 8.290 nan 0.000 0.547 377 L N 1.524 122.800 121.223 0.089 0.000 2.072 377 L HA 0.085 4.425 4.340 0.001 0.000 0.205 377 L C 2.788 179.605 176.870 -0.088 0.000 1.079 377 L CA 2.409 57.271 54.840 0.037 0.000 0.752 377 L CB -0.547 41.489 42.059 -0.038 0.000 0.906 377 L HN 0.437 nan 8.230 nan 0.000 0.436 378 K N -2.477 117.775 120.400 -0.246 0.000 2.439 378 K HA -0.109 4.211 4.320 0.001 0.000 0.197 378 K C 0.574 176.827 176.600 -0.578 0.000 1.041 378 K CA 1.239 57.283 56.287 -0.405 0.000 0.970 378 K CB -0.330 31.863 32.500 -0.512 0.000 0.773 378 K HN 0.422 nan 8.250 nan 0.000 0.479 379 H N -0.669 118.170 119.070 -0.385 0.000 2.512 379 H HA 0.062 4.618 4.556 0.001 0.000 0.276 379 H C 0.416 175.427 175.328 -0.528 0.000 1.126 379 H CA -0.608 55.034 56.048 -0.676 0.000 1.060 379 H CB -0.067 28.795 29.762 -1.499 0.000 1.646 379 H HN 0.229 nan 8.280 nan 0.000 0.571 380 Y N 2.067 122.248 120.300 -0.199 0.000 2.014 380 Y HA -0.360 4.191 4.550 0.001 0.000 0.272 380 Y C 2.394 178.318 175.900 0.041 0.000 1.164 380 Y CA 2.318 60.402 58.100 -0.026 0.000 1.114 380 Y CB -0.139 38.319 38.460 -0.004 0.000 0.961 380 Y HN 0.055 nan 8.280 nan 0.000 0.489 381 S N 0.281 116.090 115.700 0.182 0.000 2.359 381 S HA -0.241 4.229 4.470 0.001 0.000 0.223 381 S C 1.591 176.235 174.600 0.074 0.000 1.039 381 S CA 1.530 59.804 58.200 0.122 0.000 1.042 381 S CB -0.617 62.671 63.200 0.146 0.000 0.915 381 S HN 0.556 nan 8.310 nan 0.000 0.439 382 D N 0.777 121.232 120.400 0.091 0.000 2.116 382 D HA -0.088 4.553 4.640 0.001 0.000 0.193 382 D C 1.546 178.024 176.300 0.297 0.000 0.998 382 D CA 1.013 55.113 54.000 0.167 0.000 0.836 382 D CB -0.374 40.539 40.800 0.189 0.000 0.951 382 D HN 0.307 nan 8.370 nan 0.000 0.449 383 F N -0.011 119.951 119.950 0.020 0.000 2.451 383 F HA 0.007 4.534 4.527 0.001 0.000 0.299 383 F C 2.115 177.889 175.800 -0.043 0.000 1.101 383 F CA 0.038 58.037 58.000 -0.002 0.000 1.436 383 F CB -0.707 38.312 39.000 0.032 0.000 1.074 383 F HN -0.021 nan 8.300 nan 0.000 0.553 384 L N -0.062 121.208 121.223 0.079 0.000 2.341 384 L HA 0.051 4.392 4.340 0.001 0.000 0.214 384 L C 1.062 177.948 176.870 0.028 0.000 1.115 384 L CA 0.752 55.575 54.840 -0.028 0.000 0.820 384 L CB -0.451 41.496 42.059 -0.188 0.000 0.944 384 L HN 0.005 nan 8.230 nan 0.000 0.452 385 E N 0.696 120.933 120.200 0.062 0.000 2.249 385 E HA 0.194 4.545 4.350 0.001 0.000 0.280 385 E C -0.476 176.161 176.600 0.061 0.000 1.016 385 E CA -0.631 55.806 56.400 0.061 0.000 0.830 385 E CB 0.755 30.496 29.700 0.069 0.000 1.081 385 E HN 0.173 nan 8.360 nan 0.000 0.395 386 R N 3.835 124.366 120.500 0.051 0.000 2.357 386 R HA 0.266 4.606 4.340 0.001 0.000 0.296 386 R C 0.386 176.717 176.300 0.052 0.000 1.052 386 R CA -0.324 55.805 56.100 0.048 0.000 0.988 386 R CB 0.986 31.313 30.300 0.045 0.000 1.025 386 R HN 0.564 nan 8.270 nan 0.000 0.469 387 M N 1.661 121.293 119.600 0.053 0.000 2.359 387 M HA 0.512 4.993 4.480 0.001 0.000 0.322 387 M C -2.457 173.882 176.300 0.064 0.000 1.166 387 M CA -2.076 53.258 55.300 0.055 0.000 1.067 387 M CB 1.159 33.790 32.600 0.051 0.000 1.523 387 M HN 0.153 nan 8.290 nan 0.000 0.467 388 P HA 0.155 nan 4.420 nan 0.000 0.271 388 P C -0.150 177.210 177.300 0.099 0.000 1.218 388 P CA -0.324 62.816 63.100 0.068 0.000 0.780 388 P CB 0.514 32.248 31.700 0.055 0.000 0.901 389 R N 1.926 122.498 120.500 0.120 0.000 2.159 389 R HA -0.198 4.142 4.340 0.001 0.000 0.237 389 R C 0.904 177.347 176.300 0.237 0.000 1.131 389 R CA 1.607 57.842 56.100 0.224 0.000 0.982 389 R CB -0.781 29.610 30.300 0.152 0.000 0.868 389 R HN 0.283 nan 8.270 nan 0.000 0.453 390 E N 1.277 121.559 120.200 0.138 0.000 2.118 390 E HA -0.198 4.152 4.350 0.001 0.000 0.195 390 E C 1.800 178.453 176.600 0.087 0.000 0.992 390 E CA 1.653 58.119 56.400 0.110 0.000 0.804 390 E CB -0.110 29.631 29.700 0.068 0.000 0.741 390 E HN 0.588 nan 8.360 nan 0.000 0.458 391 E N -0.167 120.078 120.200 0.075 0.000 2.072 391 E HA -0.127 4.223 4.350 0.001 0.000 0.190 391 E C 1.985 178.604 176.600 0.032 0.000 0.982 391 E CA 0.802 57.233 56.400 0.051 0.000 0.803 391 E CB -0.076 29.653 29.700 0.049 0.000 0.755 391 E HN 0.256 nan 8.360 nan 0.000 0.453 392 A N 0.368 123.210 122.820 0.036 0.000 1.908 392 A HA -0.208 4.113 4.320 0.001 0.000 0.218 392 A C 2.367 179.830 177.584 -0.202 0.000 1.181 392 A CA 2.140 54.127 52.037 -0.083 0.000 0.627 392 A CB -1.058 17.901 19.000 -0.067 0.000 0.818 392 A HN 0.310 nan 8.150 nan 0.000 0.445 393 T N 0.146 114.657 114.554 -0.071 0.000 2.720 393 T HA -0.166 4.185 4.350 0.001 0.000 0.268 393 T C 1.731 176.405 174.700 -0.044 0.000 1.037 393 T CA 1.758 63.835 62.100 -0.038 0.000 1.144 393 T CB -0.320 68.637 68.868 0.148 0.000 0.864 393 T HN 0.693 nan 8.240 nan 0.000 0.444 394 E N 0.505 120.696 120.200 -0.015 0.000 2.110 394 E HA -0.041 4.309 4.350 0.001 0.000 0.193 394 E C 2.205 178.775 176.600 -0.050 0.000 0.988 394 E CA 0.841 57.225 56.400 -0.027 0.000 0.804 394 E CB -0.265 29.433 29.700 -0.004 0.000 0.745 394 E HN 0.480 nan 8.360 nan 0.000 0.458 395 I N 1.307 121.872 120.570 -0.008 0.000 2.226 395 I HA -0.229 3.941 4.170 0.001 0.000 0.245 395 I C 2.740 178.846 176.117 -0.018 0.000 1.100 395 I CA 0.904 62.247 61.300 0.072 0.000 1.374 395 I CB -0.203 37.876 38.000 0.132 0.000 1.057 395 I HN 0.107 nan 8.210 nan 0.000 0.413 396 E N 1.234 121.379 120.200 -0.091 0.000 2.051 396 E HA -0.255 4.095 4.350 0.001 0.000 0.192 396 E C 2.076 178.624 176.600 -0.087 0.000 0.991 396 E CA 1.629 57.968 56.400 -0.102 0.000 0.799 396 E CB -0.109 29.485 29.700 -0.177 0.000 0.748 396 E HN 0.546 nan 8.360 nan 0.000 0.449 397 Q N -0.356 119.389 119.800 -0.091 0.000 2.135 397 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 397 Q C 2.234 178.144 176.000 -0.150 0.000 0.981 397 Q CA 2.029 57.776 55.803 -0.094 0.000 0.856 397 Q CB -0.180 28.512 28.738 -0.076 0.000 0.902 397 Q HN 0.283 nan 8.270 nan 0.000 0.425 398 T N 0.521 114.932 114.554 -0.238 0.000 2.708 398 T HA -0.123 4.228 4.350 0.001 0.000 0.266 398 T C 2.031 176.531 174.700 -0.334 0.000 1.037 398 T CA 1.387 63.241 62.100 -0.410 0.000 1.146 398 T CB -0.226 68.112 68.868 -0.884 0.000 0.865 398 T HN 0.061 nan 8.240 nan 0.000 0.435 399 V N 1.506 121.286 119.914 -0.224 0.000 2.358 399 V HA -0.198 3.922 4.120 0.001 0.000 0.246 399 V C 2.630 178.686 176.094 -0.063 0.000 1.047 399 V CA 1.884 64.126 62.300 -0.097 0.000 1.035 399 V CB -0.721 31.101 31.823 -0.002 0.000 0.658 399 V HN 0.498 nan 8.190 nan 0.000 0.452 400 Q N 0.417 120.180 119.800 -0.061 0.000 2.084 400 Q HA -0.277 4.063 4.340 0.001 0.000 0.202 400 Q C 2.345 178.312 176.000 -0.055 0.000 0.978 400 Q CA 2.167 57.948 55.803 -0.036 0.000 0.844 400 Q CB -0.146 28.574 28.738 -0.030 0.000 0.898 400 Q HN 0.639 nan 8.270 nan 0.000 0.426 401 K N -0.225 120.119 120.400 -0.093 0.000 2.002 401 K HA -0.144 4.177 4.320 0.001 0.000 0.209 401 K C 1.970 178.491 176.600 -0.133 0.000 1.048 401 K CA 1.319 57.539 56.287 -0.110 0.000 0.930 401 K CB -0.308 32.114 32.500 -0.130 0.000 0.714 401 K HN 0.273 nan 8.250 nan 0.000 0.438 402 A N 0.684 123.420 122.820 -0.139 0.000 2.019 402 A HA -0.081 4.239 4.320 0.001 0.000 0.219 402 A C 2.204 179.722 177.584 -0.109 0.000 1.164 402 A CA 1.814 53.758 52.037 -0.154 0.000 0.644 402 A CB -0.613 18.329 19.000 -0.097 0.000 0.805 402 A HN 0.513 nan 8.150 nan 0.000 0.449 403 A N -0.661 122.163 122.820 0.007 0.000 1.898 403 A HA -0.103 4.218 4.320 0.001 0.000 0.214 403 A C 2.030 179.672 177.584 0.096 0.000 1.183 403 A CA 1.210 53.338 52.037 0.151 0.000 0.622 403 A CB -0.450 18.618 19.000 0.114 0.000 0.824 403 A HN 0.599 nan 8.150 nan 0.000 0.444 404 Q N -0.318 119.479 119.800 -0.005 0.000 2.364 404 Q HA -0.011 4.330 4.340 0.001 0.000 0.207 404 Q C 2.120 178.073 176.000 -0.079 0.000 0.970 404 Q CA 0.827 56.620 55.803 -0.016 0.000 0.888 404 Q CB -0.334 28.385 28.738 -0.033 0.000 0.951 404 Q HN 0.673 nan 8.270 nan 0.000 0.469 405 A N 0.270 122.959 122.820 -0.217 0.000 2.015 405 A HA -0.109 4.211 4.320 0.001 0.000 0.219 405 A C 1.570 178.943 177.584 -0.351 0.000 1.163 405 A CA 0.919 52.751 52.037 -0.342 0.000 0.646 405 A CB -0.455 18.227 19.000 -0.531 0.000 0.806 405 A HN 0.312 nan 8.150 nan 0.000 0.448 406 F N -0.990 118.952 119.950 -0.013 0.000 2.317 406 F HA 0.164 4.691 4.527 0.001 0.000 0.293 406 F C 0.994 176.796 175.800 0.003 0.000 1.085 406 F CA 0.646 58.642 58.000 -0.008 0.000 1.390 406 F CB 0.354 39.350 39.000 -0.008 0.000 1.077 406 F HN 0.195 nan 8.300 nan 0.000 0.517 407 N N -0.493 118.317 118.700 0.183 0.000 2.616 407 N HA 0.007 4.748 4.740 0.001 0.000 0.281 407 N C 0.349 175.924 175.510 0.108 0.000 1.145 407 N CA 0.322 53.456 53.050 0.140 0.000 0.919 407 N CB 1.443 40.032 38.487 0.169 0.000 1.509 407 N HN -0.003 nan 8.380 nan 0.000 0.537 408 S N 1.069 116.807 115.700 0.062 0.000 2.440 408 S HA -0.067 4.404 4.470 0.001 0.000 0.238 408 S C 1.641 176.244 174.600 0.006 0.000 1.010 408 S CA 1.243 59.456 58.200 0.022 0.000 0.972 408 S CB -0.187 63.017 63.200 0.005 0.000 0.774 408 S HN 0.564 nan 8.310 nan 0.000 0.501 409 G N 0.723 109.551 108.800 0.046 0.000 2.920 409 G HA2 0.329 4.289 3.960 0.001 0.000 0.208 409 G HA3 0.329 4.289 3.960 0.001 0.000 0.208 409 G C 0.333 175.002 174.900 -0.384 0.000 1.159 409 G CA -0.452 44.573 45.100 -0.126 0.000 0.784 409 G HN 0.451 nan 8.290 nan 0.000 0.535 410 L N 0.517 121.686 121.223 -0.091 0.000 2.461 410 L HA 0.286 4.626 4.340 0.001 0.000 0.272 410 L C -0.092 176.700 176.870 -0.130 0.000 1.197 410 L CA -0.615 54.184 54.840 -0.069 0.000 0.836 410 L CB 1.180 43.292 42.059 0.089 0.000 1.105 410 L HN 0.026 nan 8.230 nan 0.000 0.477 411 L N 3.072 124.202 121.223 -0.154 0.000 2.287 411 L HA 0.445 4.785 4.340 0.001 0.000 0.287 411 L C -0.899 175.950 176.870 -0.035 0.000 1.022 411 L CA 0.127 54.889 54.840 -0.130 0.000 0.814 411 L CB 1.127 43.033 42.059 -0.256 0.000 1.217 411 L HN 0.595 nan 8.230 nan 0.000 0.420 412 C N 4.170 123.487 119.300 0.028 0.000 2.455 412 C HA 0.886 5.346 4.460 0.001 0.000 0.320 412 C C -0.537 174.525 174.990 0.120 0.000 1.226 412 C CA -0.964 58.100 59.018 0.076 0.000 1.569 412 C CB 1.351 29.119 27.740 0.046 0.000 2.200 412 C HN 0.593 nan 8.230 nan 0.000 0.491 413 V N 1.925 121.936 119.914 0.163 0.000 2.851 413 V HA 0.756 4.876 4.120 0.001 0.000 0.307 413 V C -0.023 176.150 176.094 0.133 0.000 1.129 413 V CA -0.506 61.900 62.300 0.177 0.000 0.932 413 V CB 1.791 33.772 31.823 0.263 0.000 1.024 413 V HN 1.077 nan 8.190 nan 0.000 0.426 414 A N 2.496 125.380 122.820 0.108 0.000 2.289 414 A HA 0.675 4.996 4.320 0.001 0.000 0.298 414 A C 0.235 177.927 177.584 0.180 0.000 1.208 414 A CA -0.184 51.879 52.037 0.044 0.000 0.845 414 A CB 0.372 19.226 19.000 -0.243 0.000 1.125 414 A HN 0.957 nan 8.150 nan 0.000 0.517 415 C N 1.325 120.713 119.300 0.146 0.000 2.033 415 C HA 0.899 5.360 4.460 0.001 0.000 0.096 415 C C 1.823 176.918 174.990 0.176 0.000 2.772 415 C CA 0.499 59.621 59.018 0.174 0.000 1.919 415 C CB -0.807 27.043 27.740 0.182 0.000 2.721 415 C HN 1.759 nan 8.230 nan 0.000 0.300 416 G N 0.955 109.840 108.800 0.141 0.000 2.591 416 G HA2 -0.301 3.660 3.960 0.001 0.000 0.278 416 G HA3 -0.301 3.660 3.960 0.001 0.000 0.278 416 G C 1.005 175.960 174.900 0.092 0.000 1.293 416 G CA 1.245 46.408 45.100 0.105 0.000 0.930 416 G HN 1.526 nan 8.290 nan 0.000 0.562 417 S N -1.423 114.325 115.700 0.080 0.000 2.419 417 S HA -0.171 4.300 4.470 0.001 0.000 0.233 417 S C 2.008 176.660 174.600 0.086 0.000 1.016 417 S CA 2.144 60.380 58.200 0.060 0.000 0.974 417 S CB -0.429 62.802 63.200 0.052 0.000 0.786 417 S HN 1.208 nan 8.310 nan 0.000 0.492 418 Y N 2.645 122.954 120.300 0.015 0.000 2.128 418 Y HA -0.104 4.447 4.550 0.001 0.000 0.284 418 Y C 2.722 178.633 175.900 0.019 0.000 1.154 418 Y CA 1.980 60.092 58.100 0.020 0.000 1.149 418 Y CB -0.335 38.141 38.460 0.027 0.000 0.976 418 Y HN 0.218 nan 8.280 nan 0.000 0.505 419 R N 0.366 120.960 120.500 0.157 0.000 2.189 419 R HA -0.013 4.328 4.340 0.001 0.000 0.218 419 R C 1.769 178.043 176.300 -0.044 0.000 1.074 419 R CA 0.753 56.885 56.100 0.053 0.000 0.991 419 R CB -0.078 30.302 30.300 0.133 0.000 0.883 419 R HN 0.283 nan 8.270 nan 0.000 0.457 420 R N -0.457 120.019 120.500 -0.039 0.000 2.319 420 R HA 0.078 4.419 4.340 0.001 0.000 0.204 420 R C 0.647 176.897 176.300 -0.083 0.000 0.954 420 R CA 0.673 56.735 56.100 -0.065 0.000 1.066 420 R CB 0.437 30.705 30.300 -0.052 0.000 0.991 420 R HN 0.474 nan 8.270 nan 0.000 0.486 421 G N 1.774 110.493 108.800 -0.135 0.000 2.148 421 G HA2 -0.252 3.708 3.960 0.001 0.000 0.254 421 G HA3 -0.252 3.708 3.960 0.001 0.000 0.254 421 G C -0.092 174.743 174.900 -0.108 0.000 0.981 421 G CA -0.098 44.910 45.100 -0.154 0.000 0.670 421 G HN 0.101 nan 8.290 nan 0.000 0.528 422 K N 0.165 120.521 120.400 -0.072 0.000 2.355 422 K HA 0.558 4.879 4.320 0.001 0.000 0.270 422 K C 1.630 178.217 176.600 -0.023 0.000 1.003 422 K CA 0.315 56.586 56.287 -0.026 0.000 0.957 422 K CB 0.681 33.186 32.500 0.008 0.000 0.939 422 K HN 0.462 nan 8.250 nan 0.000 0.482 423 A N 2.005 124.823 122.820 -0.004 0.000 1.969 423 A HA -0.084 4.236 4.320 0.001 0.000 0.218 423 A C 0.944 178.548 177.584 0.034 0.000 1.169 423 A CA 1.784 53.826 52.037 0.007 0.000 0.635 423 A CB -0.346 18.660 19.000 0.010 0.000 0.810 423 A HN 0.790 nan 8.150 nan 0.000 0.445 424 T N -4.415 110.164 114.554 0.042 0.000 2.916 424 T HA 0.595 4.945 4.350 0.001 0.000 0.292 424 T C -0.779 173.963 174.700 0.071 0.000 1.055 424 T CA -0.836 61.300 62.100 0.059 0.000 1.009 424 T CB 1.599 70.496 68.868 0.048 0.000 1.118 424 T HN 0.275 nan 8.240 nan 0.000 0.497 425 C N 0.890 120.239 119.300 0.081 0.000 2.698 425 C HA 0.794 5.254 4.460 0.001 0.000 0.309 425 C C 1.797 176.818 174.990 0.052 0.000 1.186 425 C CA -0.497 58.570 59.018 0.081 0.000 1.474 425 C CB 1.232 29.047 27.740 0.126 0.000 2.020 425 C HN 1.201 nan 8.230 nan 0.000 0.474 426 G N 0.614 109.436 108.800 0.038 0.000 2.511 426 G HA2 0.276 4.237 3.960 0.001 0.000 0.217 426 G HA3 0.276 4.237 3.960 0.001 0.000 0.217 426 G C 0.038 174.929 174.900 -0.016 0.000 1.133 426 G CA 1.208 46.318 45.100 0.017 0.000 0.792 426 G HN 0.920 nan 8.290 nan 0.000 0.539 427 D N -2.375 118.018 120.400 -0.011 0.000 2.851 427 D HA 0.460 5.100 4.640 0.001 0.000 0.339 427 D C -1.312 174.975 176.300 -0.021 0.000 1.347 427 D CA -0.697 53.274 54.000 -0.047 0.000 0.888 427 D CB 1.309 42.071 40.800 -0.062 0.000 1.431 427 D HN -0.008 nan 8.370 nan 0.000 0.509 428 V N -0.068 119.822 119.914 -0.040 0.000 2.668 428 V HA 0.496 4.616 4.120 0.001 0.000 0.304 428 V C -1.524 174.554 176.094 -0.026 0.000 1.071 428 V CA -0.734 61.541 62.300 -0.041 0.000 0.894 428 V CB 1.738 33.519 31.823 -0.069 0.000 1.008 428 V HN 0.565 nan 8.190 nan 0.000 0.425 429 D N 3.147 123.539 120.400 -0.013 0.000 2.453 429 D HA 0.468 5.109 4.640 0.001 0.000 0.238 429 D C -0.437 175.849 176.300 -0.024 0.000 1.088 429 D CA -0.121 53.866 54.000 -0.023 0.000 0.854 429 D CB 1.960 42.759 40.800 -0.003 0.000 1.076 429 D HN 0.267 nan 8.370 nan 0.000 0.533 430 V N 3.256 123.160 119.914 -0.017 0.000 2.348 430 V HA 0.211 4.332 4.120 0.001 0.000 0.270 430 V C -0.130 175.977 176.094 0.022 0.000 1.037 430 V CA -0.779 61.528 62.300 0.011 0.000 0.872 430 V CB 0.950 32.787 31.823 0.024 0.000 1.002 430 V HN 0.365 nan 8.190 nan 0.000 0.464 431 L N 7.753 129.016 121.223 0.065 0.000 2.276 431 L HA 0.603 4.944 4.340 0.001 0.000 0.286 431 L C -0.380 176.608 176.870 0.196 0.000 1.061 431 L CA 0.432 55.346 54.840 0.123 0.000 0.807 431 L CB 0.687 42.869 42.059 0.206 0.000 1.177 431 L HN 0.497 nan 8.230 nan 0.000 0.429 432 I N 4.435 125.110 120.570 0.176 0.000 2.509 432 I HA 0.577 4.747 4.170 0.001 0.000 0.293 432 I C -0.006 176.185 176.117 0.124 0.000 1.020 432 I CA -0.360 61.025 61.300 0.140 0.000 1.088 432 I CB 2.186 40.267 38.000 0.135 0.000 1.267 432 I HN 0.629 nan 8.210 nan 0.000 0.430 433 T N 2.846 117.406 114.554 0.010 0.000 2.665 433 T HA 0.392 4.742 4.350 0.001 0.000 0.303 433 T C -1.944 172.737 174.700 -0.031 0.000 1.334 433 T CA -0.450 61.631 62.100 -0.031 0.000 1.011 433 T CB 1.621 70.374 68.868 -0.193 0.000 1.573 433 T HN 0.618 nan 8.240 nan 0.000 0.492 434 H N 0.860 119.859 119.070 -0.119 0.000 2.877 434 H HA 0.370 4.927 4.556 0.001 0.000 0.347 434 H C -2.362 172.716 175.328 -0.417 0.000 1.042 434 H CA -1.741 54.202 56.048 -0.174 0.000 1.276 434 H CB 2.578 32.325 29.762 -0.024 0.000 1.681 434 H HN 0.301 nan 8.280 nan 0.000 0.521 435 P HA -0.166 nan 4.420 nan 0.000 0.217 435 P C 0.892 177.903 177.300 -0.483 0.000 1.148 435 P CA 1.493 63.927 63.100 -1.110 0.000 0.828 435 P CB 0.237 31.510 31.700 -0.711 0.000 0.783 436 D N -1.345 119.100 120.400 0.076 0.000 2.378 436 D HA -0.002 4.638 4.640 0.001 0.000 0.227 436 D C 1.492 177.825 176.300 0.056 0.000 1.012 436 D CA 0.851 54.889 54.000 0.063 0.000 0.905 436 D CB -1.233 39.603 40.800 0.059 0.000 0.895 436 D HN 0.229 nan 8.370 nan 0.000 0.532 437 G N -0.595 108.252 108.800 0.079 0.000 2.189 437 G HA2 -0.380 3.580 3.960 0.001 0.000 0.267 437 G HA3 -0.380 3.580 3.960 0.001 0.000 0.267 437 G C 1.226 176.250 174.900 0.208 0.000 0.975 437 G CA 1.188 46.383 45.100 0.158 0.000 0.644 437 G HN 0.902 nan 8.290 nan 0.000 0.537 438 R N -1.319 119.293 120.500 0.187 0.000 2.702 438 R HA 0.607 4.948 4.340 0.001 0.000 0.223 438 R C 2.047 178.356 176.300 0.016 0.000 0.953 438 R CA 1.479 57.675 56.100 0.159 0.000 1.068 438 R CB -0.592 29.730 30.300 0.037 0.000 1.600 438 R HN 0.673 nan 8.270 nan 0.000 0.602 439 S N 1.557 117.187 115.700 -0.116 0.000 2.660 439 S HA -0.050 4.421 4.470 0.001 0.000 0.228 439 S C 1.414 175.955 174.600 -0.098 0.000 0.966 439 S CA 0.618 58.662 58.200 -0.260 0.000 0.940 439 S CB -0.506 62.301 63.200 -0.654 0.000 0.773 439 S HN 0.835 nan 8.310 nan 0.000 0.535 440 H N 0.454 119.510 119.070 -0.023 0.000 2.548 440 H HA 0.234 4.791 4.556 0.001 0.000 0.268 440 H C 0.466 175.814 175.328 0.032 0.000 0.975 440 H CA -0.097 55.983 56.048 0.053 0.000 1.195 440 H CB -0.201 29.618 29.762 0.095 0.000 1.397 440 H HN 0.233 nan 8.280 nan 0.000 0.572 441 R N 0.729 120.862 120.500 -0.611 0.000 2.543 441 R HA 0.262 4.602 4.340 0.001 0.000 0.277 441 R C 0.702 176.885 176.300 -0.194 0.000 1.074 441 R CA 0.561 56.406 56.100 -0.424 0.000 1.076 441 R CB 0.447 30.506 30.300 -0.400 0.000 0.993 441 R HN 0.523 nan 8.270 nan 0.000 0.459 442 G N 2.624 111.347 108.800 -0.128 0.000 2.246 442 G HA2 -0.209 3.751 3.960 0.001 0.000 0.273 442 G HA3 -0.209 3.751 3.960 0.001 0.000 0.273 442 G C 0.342 175.158 174.900 -0.140 0.000 1.055 442 G CA -0.197 44.839 45.100 -0.107 0.000 0.851 442 G HN 0.527 nan 8.290 nan 0.000 0.500 443 I N -1.732 118.783 120.570 -0.091 0.000 4.033 443 I HA 0.204 4.375 4.170 0.001 0.000 0.296 443 I C 2.209 178.266 176.117 -0.099 0.000 1.210 443 I CA 0.321 61.538 61.300 -0.138 0.000 1.341 443 I CB -1.098 36.904 38.000 0.004 0.000 1.369 443 I HN 0.209 nan 8.210 nan 0.000 0.453 444 F N 2.461 122.348 119.950 -0.104 0.000 2.027 444 F HA -0.331 4.196 4.527 0.001 0.000 0.297 444 F C 2.753 178.491 175.800 -0.103 0.000 1.129 444 F CA 2.524 60.485 58.000 -0.065 0.000 1.195 444 F CB -0.281 38.711 39.000 -0.013 0.000 0.960 444 F HN -0.049 nan 8.300 nan 0.000 0.485 445 S N 0.714 116.441 115.700 0.045 0.000 2.353 445 S HA -0.263 4.208 4.470 0.001 0.000 0.222 445 S C 1.914 176.392 174.600 -0.203 0.000 1.035 445 S CA 1.782 59.936 58.200 -0.077 0.000 1.025 445 S CB -0.588 62.627 63.200 0.025 0.000 0.902 445 S HN 0.532 nan 8.310 nan 0.000 0.440 446 R N 0.978 121.312 120.500 -0.276 0.000 2.189 446 R HA 0.060 4.400 4.340 0.001 0.000 0.223 446 R C 2.125 178.234 176.300 -0.318 0.000 1.092 446 R CA 0.852 56.739 56.100 -0.355 0.000 0.989 446 R CB -0.549 29.393 30.300 -0.597 0.000 0.876 446 R HN 0.350 nan 8.270 nan 0.000 0.457 447 L N 1.265 122.291 121.223 -0.327 0.000 2.072 447 L HA 0.018 4.359 4.340 0.001 0.000 0.205 447 L C 1.993 178.786 176.870 -0.129 0.000 1.079 447 L CA 1.415 56.222 54.840 -0.055 0.000 0.752 447 L CB -0.225 41.784 42.059 -0.084 0.000 0.906 447 L HN 0.179 nan 8.230 nan 0.000 0.436 448 L N -0.694 120.340 121.223 -0.316 0.000 2.093 448 L HA -0.146 4.194 4.340 0.001 0.000 0.208 448 L C 2.255 179.016 176.870 -0.181 0.000 1.085 448 L CA 1.007 55.628 54.840 -0.366 0.000 0.755 448 L CB -0.881 40.854 42.059 -0.540 0.000 0.904 448 L HN 0.253 nan 8.230 nan 0.000 0.435 449 D N -0.364 119.964 120.400 -0.120 0.000 2.087 449 D HA -0.206 4.435 4.640 0.001 0.000 0.192 449 D C 2.336 178.638 176.300 0.003 0.000 0.993 449 D CA 1.720 55.693 54.000 -0.045 0.000 0.828 449 D CB -0.244 40.542 40.800 -0.024 0.000 0.968 449 D HN 0.112 nan 8.370 nan 0.000 0.448 450 S N -0.061 115.678 115.700 0.065 0.000 2.368 450 S HA -0.162 4.308 4.470 0.001 0.000 0.226 450 S C 2.175 176.797 174.600 0.037 0.000 1.044 450 S CA 1.026 59.282 58.200 0.093 0.000 1.062 450 S CB -0.456 62.870 63.200 0.211 0.000 0.931 450 S HN 0.210 nan 8.310 nan 0.000 0.440 451 L N 0.670 121.908 121.223 0.025 0.000 2.131 451 L HA -0.084 4.256 4.340 0.001 0.000 0.210 451 L C 2.963 179.872 176.870 0.064 0.000 1.092 451 L CA 1.235 56.109 54.840 0.057 0.000 0.759 451 L CB -0.442 41.663 42.059 0.076 0.000 0.903 451 L HN 0.307 nan 8.230 nan 0.000 0.435 452 R N -0.226 120.278 120.500 0.007 0.000 2.062 452 R HA -0.130 4.211 4.340 0.001 0.000 0.229 452 R C 2.209 178.524 176.300 0.025 0.000 1.128 452 R CA 1.138 57.244 56.100 0.009 0.000 0.960 452 R CB -0.319 29.973 30.300 -0.014 0.000 0.855 452 R HN 0.454 nan 8.270 nan 0.000 0.432 453 Q N 0.607 120.419 119.800 0.020 0.000 2.291 453 Q HA -0.180 4.160 4.340 0.001 0.000 0.206 453 Q C 1.367 177.380 176.000 0.022 0.000 0.976 453 Q CA 1.504 57.319 55.803 0.020 0.000 0.875 453 Q CB 0.049 28.798 28.738 0.018 0.000 0.927 453 Q HN 0.511 nan 8.270 nan 0.000 0.450 454 E N -0.825 119.394 120.200 0.031 0.000 2.444 454 E HA 0.131 4.481 4.350 0.001 0.000 0.191 454 E C 0.702 177.339 176.600 0.061 0.000 1.041 454 E CA 0.376 56.793 56.400 0.028 0.000 0.883 454 E CB 0.306 30.007 29.700 0.002 0.000 1.024 454 E HN 0.238 nan 8.360 nan 0.000 0.470 455 G N 1.250 110.091 108.800 0.069 0.000 2.166 455 G HA2 -0.372 3.588 3.960 0.001 0.000 0.260 455 G HA3 -0.372 3.588 3.960 0.001 0.000 0.260 455 G C 0.267 175.242 174.900 0.125 0.000 0.986 455 G CA 0.491 45.637 45.100 0.077 0.000 0.683 455 G HN 0.464 nan 8.290 nan 0.000 0.527 456 F N 0.420 120.353 119.950 -0.030 0.000 2.187 456 F HA 0.380 4.907 4.527 0.001 0.000 0.295 456 F C 1.459 177.246 175.800 -0.023 0.000 1.091 456 F CA 0.524 58.502 58.000 -0.037 0.000 1.308 456 F CB 0.044 39.014 39.000 -0.052 0.000 1.030 456 F HN 0.120 nan 8.300 nan 0.000 0.487 457 L N 1.438 122.609 121.223 -0.086 0.000 2.281 457 L HA 0.190 4.531 4.340 0.001 0.000 0.285 457 L C 1.386 178.226 176.870 -0.050 0.000 1.074 457 L CA 0.180 54.927 54.840 -0.156 0.000 0.817 457 L CB 1.129 43.132 42.059 -0.093 0.000 1.168 457 L HN 0.172 nan 8.230 nan 0.000 0.434 458 T N -2.353 112.181 114.554 -0.033 0.000 3.040 458 T HA 0.173 4.524 4.350 0.001 0.000 0.252 458 T C 0.418 175.158 174.700 0.068 0.000 1.064 458 T CA 0.072 62.208 62.100 0.060 0.000 1.110 458 T CB 0.449 69.431 68.868 0.189 0.000 0.921 458 T HN 0.452 nan 8.240 nan 0.000 0.480 459 D N 0.697 121.128 120.400 0.052 0.000 2.717 459 D HA 0.416 5.057 4.640 0.001 0.000 0.223 459 D C -1.918 174.409 176.300 0.045 0.000 1.240 459 D CA -0.417 53.614 54.000 0.053 0.000 0.801 459 D CB 2.445 43.285 40.800 0.067 0.000 1.556 459 D HN 0.045 nan 8.370 nan 0.000 0.462 460 D N 1.291 121.712 120.400 0.034 0.000 2.278 460 D HA 0.346 4.987 4.640 0.001 0.000 0.245 460 D C 1.005 177.232 176.300 -0.121 0.000 1.052 460 D CA -0.419 53.575 54.000 -0.011 0.000 0.834 460 D CB 2.236 43.095 40.800 0.097 0.000 1.194 460 D HN 0.164 nan 8.370 nan 0.000 0.481 461 L N 0.913 121.962 121.223 -0.289 0.000 2.221 461 L HA 0.220 4.560 4.340 0.001 0.000 0.202 461 L C 0.153 176.932 176.870 -0.152 0.000 1.074 461 L CA 0.551 55.205 54.840 -0.309 0.000 0.795 461 L CB 0.384 42.023 42.059 -0.699 0.000 0.960 461 L HN 0.147 nan 8.230 nan 0.000 0.458 462 V N -0.278 119.514 119.914 -0.203 0.000 2.509 462 V HA 0.085 4.206 4.120 0.001 0.000 0.289 462 V C 0.790 176.837 176.094 -0.077 0.000 1.026 462 V CA -0.175 62.085 62.300 -0.066 0.000 0.872 462 V CB 1.605 33.428 31.823 -0.001 0.000 1.017 462 V HN 0.257 nan 8.190 nan 0.000 0.436 463 S N 2.747 118.486 115.700 0.065 0.000 2.382 463 S HA -0.072 4.398 4.470 0.001 0.000 0.228 463 S C 0.625 175.456 174.600 0.385 0.000 1.027 463 S CA 0.931 59.276 58.200 0.242 0.000 0.991 463 S CB 0.139 63.459 63.200 0.199 0.000 0.823 463 S HN 0.777 nan 8.310 nan 0.000 0.469 464 Q N -0.213 119.745 119.800 0.264 0.000 2.320 464 Q HA 0.467 4.808 4.340 0.001 0.000 0.272 464 Q C -2.202 173.869 176.000 0.118 0.000 1.023 464 Q CA -0.346 55.622 55.803 0.276 0.000 0.855 464 Q CB 1.918 30.808 28.738 0.254 0.000 1.367 464 Q HN 0.396 nan 8.270 nan 0.000 0.406 465 E N 2.368 122.601 120.200 0.055 0.000 2.241 465 E HA 0.234 4.584 4.350 0.001 0.000 0.263 465 E C -1.362 175.218 176.600 -0.033 0.000 0.882 465 E CA -0.414 56.004 56.400 0.030 0.000 0.769 465 E CB 1.360 31.099 29.700 0.065 0.000 1.185 465 E HN 0.410 nan 8.360 nan 0.000 0.415 466 E N 3.227 123.415 120.200 -0.019 0.000 2.081 466 E HA 0.182 4.532 4.350 0.001 0.000 0.276 466 E C -0.833 175.778 176.600 0.019 0.000 0.950 466 E CA -0.515 55.867 56.400 -0.030 0.000 0.776 466 E CB 1.119 30.801 29.700 -0.030 0.000 1.094 466 E HN 0.293 nan 8.360 nan 0.000 0.402 467 N N 2.787 121.520 118.700 0.054 0.000 2.696 467 N HA 0.232 4.973 4.740 0.001 0.000 0.246 467 N C 0.467 176.079 175.510 0.170 0.000 1.057 467 N CA 0.503 53.626 53.050 0.122 0.000 0.867 467 N CB 0.734 39.311 38.487 0.150 0.000 1.141 467 N HN 0.716 nan 8.380 nan 0.000 0.517 468 G N 2.976 111.798 108.800 0.036 0.000 2.536 468 G HA2 -0.318 3.642 3.960 0.001 0.000 0.280 468 G HA3 -0.318 3.642 3.960 0.001 0.000 0.280 468 G C 0.274 175.175 174.900 0.001 0.000 1.152 468 G CA 0.094 45.153 45.100 -0.069 0.000 0.970 468 G HN 0.571 nan 8.290 nan 0.000 0.549 469 Q N 1.026 120.843 119.800 0.028 0.000 2.246 469 Q HA 0.186 4.527 4.340 0.001 0.000 0.202 469 Q C 0.582 176.654 176.000 0.120 0.000 0.883 469 Q CA 0.116 55.964 55.803 0.075 0.000 0.952 469 Q CB 0.350 29.145 28.738 0.096 0.000 1.078 469 Q HN 0.582 nan 8.270 nan 0.000 0.493 470 Q N 0.946 120.830 119.800 0.140 0.000 2.257 470 Q HA 0.279 4.620 4.340 0.001 0.000 0.255 470 Q C -0.700 175.297 176.000 -0.005 0.000 0.920 470 Q CA -0.083 55.792 55.803 0.119 0.000 0.927 470 Q CB 1.381 30.228 28.738 0.182 0.000 1.229 470 Q HN 0.122 nan 8.270 nan 0.000 0.433 471 Q N 1.977 121.709 119.800 -0.113 0.000 2.333 471 Q HA 0.372 4.712 4.340 0.001 0.000 0.265 471 Q C -0.998 174.804 176.000 -0.330 0.000 0.989 471 Q CA -0.369 55.163 55.803 -0.452 0.000 0.842 471 Q CB 2.201 30.395 28.738 -0.907 0.000 1.262 471 Q HN 0.253 nan 8.270 nan 0.000 0.451 472 K N 2.629 122.930 120.400 -0.165 0.000 2.270 472 K HA 0.359 4.679 4.320 0.001 0.000 0.255 472 K C -1.870 174.939 176.600 0.349 0.000 0.936 472 K CA -0.717 55.646 56.287 0.127 0.000 0.809 472 K CB 1.367 33.929 32.500 0.104 0.000 1.131 472 K HN 0.600 nan 8.250 nan 0.000 0.427 473 Y N 5.010 125.524 120.300 0.357 0.000 2.341 473 Y HA 0.406 4.957 4.550 0.001 0.000 0.338 473 Y C -1.590 174.372 175.900 0.103 0.000 0.965 473 Y CA -0.869 57.401 58.100 0.284 0.000 1.108 473 Y CB 1.027 39.596 38.460 0.181 0.000 1.180 473 Y HN 0.404 nan 8.280 nan 0.000 0.458 474 L N 7.540 128.348 121.223 -0.691 0.000 2.298 474 L HA 0.775 5.115 4.340 0.001 0.000 0.284 474 L C 0.199 176.463 176.870 -1.010 0.000 1.013 474 L CA -0.457 54.031 54.840 -0.588 0.000 0.824 474 L CB 1.075 42.985 42.059 -0.248 0.000 1.221 474 L HN 0.935 nan 8.230 nan 0.000 0.418 475 G N 2.553 110.895 108.800 -0.763 0.000 2.947 475 G HA2 0.705 4.666 3.960 0.001 0.000 0.293 475 G HA3 0.705 4.666 3.960 0.001 0.000 0.293 475 G C -1.570 173.195 174.900 -0.224 0.000 1.243 475 G CA -0.384 44.447 45.100 -0.448 0.000 0.802 475 G HN 0.171 nan 8.290 nan 0.000 0.560 476 V N 0.063 119.925 119.914 -0.087 0.000 2.686 476 V HA 0.557 4.678 4.120 0.001 0.000 0.306 476 V C 0.095 176.089 176.094 -0.166 0.000 1.065 476 V CA -0.769 61.465 62.300 -0.111 0.000 0.894 476 V CB 0.765 32.568 31.823 -0.033 0.000 1.004 476 V HN 1.292 nan 8.190 nan 0.000 0.424 477 C N 3.572 122.694 119.300 -0.295 0.000 2.822 477 C HA 1.001 5.461 4.460 0.001 0.000 0.341 477 C C -0.458 174.261 174.990 -0.451 0.000 1.301 477 C CA -0.940 57.700 59.018 -0.630 0.000 1.706 477 C CB 2.005 28.976 27.740 -1.282 0.000 2.178 477 C HN 1.075 nan 8.230 nan 0.000 0.481 478 R N 1.384 121.587 120.500 -0.496 0.000 2.542 478 R HA 0.529 4.869 4.340 0.001 0.000 0.284 478 R C -1.402 174.891 176.300 -0.011 0.000 1.167 478 R CA -0.544 55.388 56.100 -0.280 0.000 1.000 478 R CB 0.866 30.880 30.300 -0.477 0.000 1.229 478 R HN 0.954 nan 8.270 nan 0.000 0.416 479 L N 4.749 126.046 121.223 0.123 0.000 2.492 479 L HA 0.228 4.568 4.340 0.001 0.000 0.280 479 L C -1.774 175.152 176.870 0.094 0.000 1.240 479 L CA -1.432 53.535 54.840 0.211 0.000 0.831 479 L CB 0.141 42.275 42.059 0.126 0.000 1.100 479 L HN 0.468 nan 8.230 nan 0.000 0.505 480 P HA 0.317 nan 4.420 nan 0.000 0.272 480 P C -0.312 176.997 177.300 0.015 0.000 1.240 480 P CA 0.121 63.242 63.100 0.034 0.000 0.791 480 P CB 0.795 32.504 31.700 0.016 0.000 0.978 481 G N 0.652 109.457 108.800 0.007 0.000 2.587 481 G HA2 0.051 4.011 3.960 0.001 0.000 0.686 481 G HA3 0.051 4.011 3.960 0.001 0.000 0.686 481 G C -3.112 171.788 174.900 0.001 0.000 1.236 481 G CA -0.978 44.125 45.100 0.004 0.000 0.820 481 G HN 0.527 nan 8.290 nan 0.000 0.645 482 P HA 0.545 nan 4.420 nan 0.000 0.282 482 P C 0.982 178.286 177.300 0.006 0.000 1.249 482 P CA 1.113 64.216 63.100 0.005 0.000 0.806 482 P CB 1.284 32.988 31.700 0.008 0.000 0.984 483 G N 1.386 110.191 108.800 0.008 0.000 2.176 483 G HA2 -0.184 3.776 3.960 0.001 0.000 0.253 483 G HA3 -0.184 3.776 3.960 0.001 0.000 0.253 483 G C 0.322 175.226 174.900 0.008 0.000 0.979 483 G CA -0.373 44.734 45.100 0.013 0.000 0.641 483 G HN 0.596 nan 8.290 nan 0.000 0.530 484 R N 0.571 121.066 120.500 -0.008 0.000 2.490 484 R HA 0.535 4.876 4.340 0.001 0.000 0.280 484 R C 0.880 177.152 176.300 -0.047 0.000 1.077 484 R CA -0.213 55.873 56.100 -0.023 0.000 1.065 484 R CB 0.574 30.851 30.300 -0.038 0.000 1.003 484 R HN 0.446 nan 8.270 nan 0.000 0.470 485 R N 0.773 121.258 120.500 -0.026 0.000 2.596 485 R HA 0.284 4.624 4.340 0.001 0.000 0.267 485 R C -0.331 175.925 176.300 -0.074 0.000 1.026 485 R CA -0.823 55.279 56.100 0.005 0.000 1.087 485 R CB 0.715 31.058 30.300 0.073 0.000 1.132 485 R HN 0.513 nan 8.270 nan 0.000 0.531 486 H N 0.760 119.835 119.070 0.009 0.000 2.582 486 H HA 0.295 4.852 4.556 0.001 0.000 0.345 486 H C -0.116 175.247 175.328 0.059 0.000 1.104 486 H CA 0.136 56.148 56.048 -0.059 0.000 1.390 486 H CB 0.693 30.268 29.762 -0.311 0.000 1.461 486 H HN 0.054 nan 8.280 nan 0.000 0.551 487 R N 1.901 122.448 120.500 0.078 0.000 2.771 487 R HA 0.384 4.725 4.340 0.001 0.000 0.274 487 R C -0.458 175.723 176.300 -0.198 0.000 0.987 487 R CA -1.164 54.931 56.100 -0.008 0.000 0.908 487 R CB 1.651 31.926 30.300 -0.041 0.000 1.213 487 R HN 0.542 nan 8.270 nan 0.000 0.468 488 R N 1.668 121.923 120.500 -0.408 0.000 2.370 488 R HA 0.205 4.546 4.340 0.001 0.000 0.309 488 R C -0.304 175.849 176.300 -0.244 0.000 1.059 488 R CA -0.468 55.335 56.100 -0.495 0.000 0.981 488 R CB -0.053 29.915 30.300 -0.553 0.000 0.972 488 R HN 0.329 nan 8.270 nan 0.000 0.437 489 L N 3.431 124.538 121.223 -0.194 0.000 2.381 489 L HA 0.454 4.794 4.340 0.001 0.000 0.274 489 L C -1.282 175.584 176.870 -0.007 0.000 0.988 489 L CA -0.470 54.328 54.840 -0.070 0.000 0.824 489 L CB 2.013 44.049 42.059 -0.038 0.000 1.263 489 L HN 0.397 nan 8.230 nan 0.000 0.410 490 D N 5.594 126.004 120.400 0.017 0.000 2.362 490 D HA 0.583 5.223 4.640 0.001 0.000 0.247 490 D C -0.661 175.697 176.300 0.097 0.000 1.050 490 D CA 0.253 54.282 54.000 0.048 0.000 0.839 490 D CB 2.433 43.229 40.800 -0.007 0.000 1.283 490 D HN 0.469 nan 8.370 nan 0.000 0.477 491 I N 2.369 123.064 120.570 0.207 0.000 2.466 491 I HA 0.418 4.588 4.170 0.001 0.000 0.289 491 I C -0.560 175.689 176.117 0.220 0.000 1.026 491 I CA -0.689 60.718 61.300 0.179 0.000 1.078 491 I CB 1.626 39.718 38.000 0.154 0.000 1.249 491 I HN 0.111 nan 8.210 nan 0.000 0.429 492 I N 6.718 127.342 120.570 0.089 0.000 2.447 492 I HA 0.412 4.583 4.170 0.001 0.000 0.287 492 I C -0.704 175.494 176.117 0.136 0.000 1.023 492 I CA -0.852 60.479 61.300 0.052 0.000 1.083 492 I CB 2.112 39.948 38.000 -0.274 0.000 1.245 492 I HN 0.117 nan 8.210 nan 0.000 0.434 493 V N 6.768 126.798 119.914 0.194 0.000 2.384 493 V HA 0.587 4.707 4.120 0.001 0.000 0.287 493 V C -0.041 176.170 176.094 0.195 0.000 1.020 493 V CA -0.635 61.798 62.300 0.223 0.000 0.850 493 V CB 1.754 33.755 31.823 0.296 0.000 0.987 493 V HN 0.555 nan 8.190 nan 0.000 0.436 494 V N 3.661 123.684 119.914 0.181 0.000 3.001 494 V HA 0.810 4.931 4.120 0.001 0.000 0.314 494 V C -2.748 173.260 176.094 -0.143 0.000 1.099 494 V CA -2.650 59.725 62.300 0.124 0.000 0.989 494 V CB 2.500 34.438 31.823 0.191 0.000 1.040 494 V HN 0.641 nan 8.190 nan 0.000 0.434 495 P HA 0.116 nan 4.420 nan 0.000 0.275 495 P C -0.109 177.112 177.300 -0.132 0.000 1.228 495 P CA 0.060 62.817 63.100 -0.571 0.000 0.786 495 P CB 0.771 32.401 31.700 -0.117 0.000 0.927 496 Y N 2.959 123.122 120.300 -0.230 0.000 2.241 496 Y HA -0.252 4.299 4.550 0.001 0.000 0.286 496 Y C 2.501 178.441 175.900 0.066 0.000 1.166 496 Y CA 2.555 60.622 58.100 -0.055 0.000 1.203 496 Y CB -0.853 37.580 38.460 -0.046 0.000 0.977 496 Y HN 0.412 nan 8.280 nan 0.000 0.529 497 S N -0.965 114.766 115.700 0.051 0.000 2.507 497 S HA -0.128 4.343 4.470 0.001 0.000 0.235 497 S C 1.311 175.909 174.600 -0.003 0.000 0.988 497 S CA 1.323 59.519 58.200 -0.006 0.000 0.944 497 S CB -0.340 62.883 63.200 0.039 0.000 0.762 497 S HN 0.672 nan 8.310 nan 0.000 0.526 498 E N -0.582 119.645 120.200 0.045 0.000 2.526 498 E HA 0.235 4.586 4.350 0.001 0.000 0.208 498 E C 0.787 177.455 176.600 0.113 0.000 0.997 498 E CA -0.367 56.078 56.400 0.075 0.000 0.961 498 E CB -0.059 29.715 29.700 0.123 0.000 1.030 498 E HN 0.486 nan 8.360 nan 0.000 0.483 499 F N 2.620 122.524 119.950 -0.077 0.000 2.065 499 F HA -0.263 4.264 4.527 0.001 0.000 0.298 499 F C 2.242 178.040 175.800 -0.003 0.000 1.112 499 F CA 1.801 59.778 58.000 -0.038 0.000 1.212 499 F CB -0.516 38.415 39.000 -0.115 0.000 0.975 499 F HN 0.026 nan 8.300 nan 0.000 0.476 500 A N -0.536 122.190 122.820 -0.157 0.000 1.865 500 A HA -0.266 4.054 4.320 0.001 0.000 0.217 500 A C 2.440 179.944 177.584 -0.133 0.000 1.191 500 A CA 2.050 53.966 52.037 -0.202 0.000 0.623 500 A CB -1.673 17.281 19.000 -0.076 0.000 0.826 500 A HN 0.571 nan 8.150 nan 0.000 0.444 501 C N -1.161 118.098 119.300 -0.069 0.000 2.422 501 C HA 0.120 4.580 4.460 0.001 0.000 0.279 501 C C 3.300 178.271 174.990 -0.032 0.000 1.305 501 C CA 0.627 59.614 59.018 -0.051 0.000 1.757 501 C CB -1.370 26.339 27.740 -0.051 0.000 1.962 501 C HN 0.697 nan 8.230 nan 0.000 0.499 502 A N 0.057 122.878 122.820 0.002 0.000 1.898 502 A HA -0.093 4.227 4.320 0.001 0.000 0.216 502 A C 2.012 179.711 177.584 0.193 0.000 1.181 502 A CA 1.360 53.483 52.037 0.143 0.000 0.620 502 A CB -0.618 18.537 19.000 0.258 0.000 0.819 502 A HN 0.454 nan 8.150 nan 0.000 0.442 503 L N -0.703 120.487 121.223 -0.054 0.000 2.012 503 L HA -0.136 4.205 4.340 0.001 0.000 0.210 503 L C 2.282 179.171 176.870 0.031 0.000 1.073 503 L CA 2.006 56.785 54.840 -0.101 0.000 0.748 503 L CB -0.716 41.082 42.059 -0.435 0.000 0.891 503 L HN 0.358 nan 8.230 nan 0.000 0.431 504 L N -1.649 119.586 121.223 0.021 0.000 1.989 504 L HA -0.266 4.075 4.340 0.001 0.000 0.211 504 L C 2.389 179.318 176.870 0.098 0.000 1.071 504 L CA 1.973 56.861 54.840 0.080 0.000 0.749 504 L CB -0.904 41.189 42.059 0.056 0.000 0.890 504 L HN 0.433 nan 8.230 nan 0.000 0.431 505 Y N -0.775 119.458 120.300 -0.112 0.000 2.114 505 Y HA -0.281 4.269 4.550 0.001 0.000 0.284 505 Y C 2.101 177.835 175.900 -0.276 0.000 1.143 505 Y CA 2.002 59.947 58.100 -0.259 0.000 1.135 505 Y CB -0.465 37.704 38.460 -0.485 0.000 0.980 505 Y HN 0.196 nan 8.280 nan 0.000 0.499 506 F N -1.152 118.866 119.950 0.113 0.000 2.661 506 F HA -0.095 4.433 4.527 0.001 0.000 0.298 506 F C 2.174 177.965 175.800 -0.015 0.000 1.137 506 F CA 1.177 59.192 58.000 0.026 0.000 1.454 506 F CB -0.248 38.814 39.000 0.103 0.000 1.103 506 F HN -0.047 nan 8.300 nan 0.000 0.577 507 T N -0.846 113.779 114.554 0.119 0.000 2.978 507 T HA 0.230 4.581 4.350 0.001 0.000 0.262 507 T C 1.519 176.216 174.700 -0.006 0.000 1.063 507 T CA 0.825 62.964 62.100 0.064 0.000 1.140 507 T CB -0.551 68.341 68.868 0.040 0.000 0.886 507 T HN 0.483 nan 8.240 nan 0.000 0.470 508 G N 1.705 110.486 108.800 -0.033 0.000 2.564 508 G HA2 -0.285 3.675 3.960 0.001 0.000 0.273 508 G HA3 -0.285 3.675 3.960 0.001 0.000 0.273 508 G C 0.422 175.320 174.900 -0.003 0.000 1.242 508 G CA 0.050 45.123 45.100 -0.045 0.000 0.951 508 G HN 0.989 nan 8.290 nan 0.000 0.564 509 S N -0.087 115.601 115.700 -0.021 0.000 2.626 509 S HA 0.598 5.069 4.470 0.001 0.000 0.257 509 S C 2.007 176.509 174.600 -0.163 0.000 1.288 509 S CA 0.866 59.007 58.200 -0.098 0.000 0.980 509 S CB 1.012 64.136 63.200 -0.126 0.000 0.975 509 S HN 2.337 nan 8.310 nan 0.000 0.577 510 A N 0.413 123.042 122.820 -0.318 0.000 1.940 510 A HA -0.125 4.195 4.320 0.001 0.000 0.219 510 A C 2.127 179.476 177.584 -0.391 0.000 1.176 510 A CA 1.635 53.436 52.037 -0.393 0.000 0.631 510 A CB -1.451 17.271 19.000 -0.463 0.000 0.814 510 A HN 0.938 nan 8.150 nan 0.000 0.446 511 H N -2.030 116.827 119.070 -0.356 0.000 2.389 511 H HA -0.099 4.457 4.556 0.001 0.000 0.299 511 H C 1.950 177.113 175.328 -0.276 0.000 1.081 511 H CA 1.477 57.227 56.048 -0.497 0.000 1.345 511 H CB -0.631 28.412 29.762 -1.199 0.000 1.393 511 H HN 0.658 nan 8.280 nan 0.000 0.520 512 F N 2.450 122.287 119.950 -0.187 0.000 2.102 512 F HA -0.208 4.319 4.527 0.001 0.000 0.298 512 F C 2.017 177.758 175.800 -0.098 0.000 1.105 512 F CA 1.092 59.035 58.000 -0.095 0.000 1.239 512 F CB -0.031 38.925 39.000 -0.073 0.000 0.991 512 F HN -0.022 nan 8.300 nan 0.000 0.474 513 N N 0.581 119.169 118.700 -0.186 0.000 2.149 513 N HA -0.212 4.528 4.740 0.001 0.000 0.188 513 N C 1.921 177.286 175.510 -0.241 0.000 1.019 513 N CA 1.414 54.306 53.050 -0.262 0.000 0.857 513 N CB -0.569 37.776 38.487 -0.237 0.000 0.997 513 N HN 0.345 nan 8.380 nan 0.000 0.426 514 R N 0.662 121.052 120.500 -0.183 0.000 2.092 514 R HA -0.053 4.287 4.340 0.001 0.000 0.231 514 R C 2.205 178.432 176.300 -0.122 0.000 1.119 514 R CA 1.560 57.592 56.100 -0.113 0.000 0.970 514 R CB -0.099 30.166 30.300 -0.059 0.000 0.864 514 R HN 0.354 nan 8.270 nan 0.000 0.440 515 S N -0.370 115.233 115.700 -0.162 0.000 2.406 515 S HA -0.092 4.379 4.470 0.001 0.000 0.228 515 S C 1.970 176.442 174.600 -0.214 0.000 1.020 515 S CA 0.766 58.885 58.200 -0.135 0.000 0.965 515 S CB -0.029 63.123 63.200 -0.080 0.000 0.798 515 S HN 0.213 nan 8.310 nan 0.000 0.488 516 M N 1.398 120.772 119.600 -0.377 0.000 2.254 516 M HA 0.131 4.611 4.480 0.001 0.000 0.265 516 M C 2.377 178.544 176.300 -0.221 0.000 1.066 516 M CA 1.044 56.118 55.300 -0.377 0.000 1.123 516 M CB -1.003 31.241 32.600 -0.594 0.000 1.388 516 M HN 0.414 nan 8.290 nan 0.000 0.425 517 R N -0.042 120.354 120.500 -0.174 0.000 2.075 517 R HA -0.017 4.323 4.340 0.001 0.000 0.232 517 R C 2.309 178.558 176.300 -0.085 0.000 1.126 517 R CA 1.380 57.416 56.100 -0.108 0.000 0.963 517 R CB -0.446 29.811 30.300 -0.073 0.000 0.858 517 R HN 0.345 nan 8.270 nan 0.000 0.435 518 A N 1.318 124.089 122.820 -0.080 0.000 1.933 518 A HA -0.166 4.155 4.320 0.001 0.000 0.218 518 A C 2.081 179.633 177.584 -0.054 0.000 1.175 518 A CA 1.112 53.116 52.037 -0.055 0.000 0.628 518 A CB -0.408 18.568 19.000 -0.040 0.000 0.814 518 A HN 0.238 nan 8.150 nan 0.000 0.444 519 L N -0.364 120.817 121.223 -0.070 0.000 2.027 519 L HA 0.032 4.372 4.340 0.001 0.000 0.206 519 L C 2.667 179.505 176.870 -0.054 0.000 1.074 519 L CA 2.110 56.917 54.840 -0.055 0.000 0.745 519 L CB -0.821 41.200 42.059 -0.063 0.000 0.898 519 L HN 0.322 nan 8.230 nan 0.000 0.433 520 A N -0.362 122.413 122.820 -0.075 0.000 1.917 520 A HA -0.313 4.007 4.320 0.001 0.000 0.219 520 A C 2.462 180.018 177.584 -0.046 0.000 1.182 520 A CA 2.212 54.210 52.037 -0.065 0.000 0.633 520 A CB -0.725 18.227 19.000 -0.080 0.000 0.819 520 A HN 0.535 nan 8.150 nan 0.000 0.448 521 K N -0.516 119.856 120.400 -0.046 0.000 2.009 521 K HA -0.192 4.128 4.320 0.001 0.000 0.210 521 K C 2.176 178.759 176.600 -0.029 0.000 1.049 521 K CA 2.180 58.445 56.287 -0.036 0.000 0.929 521 K CB -0.448 32.030 32.500 -0.037 0.000 0.714 521 K HN 0.643 nan 8.250 nan 0.000 0.440 522 T N -0.803 113.735 114.554 -0.027 0.000 2.897 522 T HA -0.068 4.282 4.350 0.001 0.000 0.271 522 T C 1.314 176.004 174.700 -0.016 0.000 1.084 522 T CA 0.980 63.068 62.100 -0.019 0.000 1.123 522 T CB -0.043 68.816 68.868 -0.015 0.000 0.865 522 T HN 0.156 nan 8.240 nan 0.000 0.496 523 K N 0.858 121.247 120.400 -0.018 0.000 2.387 523 K HA 0.309 4.630 4.320 0.001 0.000 0.198 523 K C 1.367 177.959 176.600 -0.015 0.000 1.022 523 K CA 0.463 56.742 56.287 -0.013 0.000 1.128 523 K CB 0.318 32.810 32.500 -0.013 0.000 0.853 523 K HN 0.556 nan 8.250 nan 0.000 0.523 524 G N 2.169 110.958 108.800 -0.018 0.000 2.198 524 G HA2 -0.273 3.687 3.960 0.001 0.000 0.257 524 G HA3 -0.273 3.687 3.960 0.001 0.000 0.257 524 G C -0.023 174.866 174.900 -0.019 0.000 1.042 524 G CA 0.414 45.504 45.100 -0.017 0.000 0.791 524 G HN 0.230 nan 8.290 nan 0.000 0.502 525 M N -0.366 119.219 119.600 -0.026 0.000 2.719 525 M HA 0.692 5.173 4.480 0.001 0.000 0.291 525 M C 0.163 176.441 176.300 -0.037 0.000 1.264 525 M CA -0.522 54.761 55.300 -0.030 0.000 0.811 525 M CB 2.563 35.143 32.600 -0.033 0.000 1.756 525 M HN 0.631 nan 8.290 nan 0.000 0.464 526 S N 0.892 116.569 115.700 -0.039 0.000 2.548 526 S HA 0.856 5.326 4.470 0.001 0.000 0.286 526 S C -1.595 172.973 174.600 -0.054 0.000 1.098 526 S CA -0.842 57.332 58.200 -0.044 0.000 0.930 526 S CB 2.151 65.330 63.200 -0.034 0.000 1.070 526 S HN 0.619 nan 8.310 nan 0.000 0.480 527 L N 2.550 123.734 121.223 -0.065 0.000 2.381 527 L HA 0.856 5.196 4.340 0.001 0.000 0.274 527 L C -0.327 176.493 176.870 -0.083 0.000 0.988 527 L CA 0.281 55.074 54.840 -0.079 0.000 0.824 527 L CB 1.881 43.877 42.059 -0.105 0.000 1.263 527 L HN 1.165 nan 8.230 nan 0.000 0.410 528 S N 2.360 117.990 115.700 -0.115 0.000 2.720 528 S HA 0.446 4.916 4.470 0.001 0.000 0.287 528 S C 0.386 174.761 174.600 -0.374 0.000 1.168 528 S CA -0.107 57.953 58.200 -0.233 0.000 0.832 528 S CB 1.126 64.225 63.200 -0.167 0.000 1.166 528 S HN 0.705 nan 8.310 nan 0.000 0.493 529 E N 0.153 119.868 120.200 -0.808 0.000 2.478 529 E HA -0.139 4.211 4.350 0.001 0.000 0.198 529 E C 0.523 176.852 176.600 -0.451 0.000 1.046 529 E CA 0.850 56.767 56.400 -0.805 0.000 0.870 529 E CB -0.395 28.524 29.700 -1.303 0.000 0.818 529 E HN 0.744 nan 8.360 nan 0.000 0.527 530 H N 0.873 119.821 119.070 -0.202 0.000 2.406 530 H HA 0.466 5.023 4.556 0.001 0.000 0.304 530 H C 1.064 176.347 175.328 -0.074 0.000 1.042 530 H CA 1.135 57.123 56.048 -0.100 0.000 1.360 530 H CB 0.846 30.555 29.762 -0.088 0.000 1.448 530 H HN 0.328 nan 8.280 nan 0.000 0.553 531 A N 0.272 123.114 122.820 0.036 0.000 2.483 531 A HA 0.405 4.725 4.320 0.001 0.000 0.294 531 A C -1.995 175.572 177.584 -0.029 0.000 1.077 531 A CA -0.671 51.366 52.037 0.001 0.000 0.633 531 A CB 0.630 19.639 19.000 0.015 0.000 1.318 531 A HN 0.071 nan 8.150 nan 0.000 0.455 532 L N 0.981 122.185 121.223 -0.032 0.000 2.287 532 L HA 0.805 5.145 4.340 0.001 0.000 0.287 532 L C -0.340 176.513 176.870 -0.028 0.000 1.022 532 L CA 0.347 55.162 54.840 -0.042 0.000 0.814 532 L CB 1.312 43.342 42.059 -0.049 0.000 1.217 532 L HN 0.682 nan 8.230 nan 0.000 0.420 533 S N 1.207 116.890 115.700 -0.028 0.000 2.634 533 S HA 0.679 5.149 4.470 0.001 0.000 0.296 533 S C -0.563 174.024 174.600 -0.021 0.000 1.104 533 S CA -0.463 57.724 58.200 -0.021 0.000 0.920 533 S CB 1.727 64.916 63.200 -0.020 0.000 1.111 533 S HN 0.789 nan 8.310 nan 0.000 0.493 534 T N 0.018 114.562 114.554 -0.017 0.000 2.898 534 T HA 0.615 4.965 4.350 0.001 0.000 0.301 534 T C 0.469 175.159 174.700 -0.017 0.000 1.049 534 T CA -0.577 61.514 62.100 -0.015 0.000 1.095 534 T CB 0.358 69.219 68.868 -0.011 0.000 0.976 534 T HN 0.803 nan 8.240 nan 0.000 0.539 535 A N 2.468 125.278 122.820 -0.017 0.000 2.547 535 A HA 0.456 4.777 4.320 0.001 0.000 0.233 535 A C 1.071 178.646 177.584 -0.015 0.000 1.067 535 A CA -0.299 51.728 52.037 -0.017 0.000 0.763 535 A CB -0.560 18.430 19.000 -0.016 0.000 1.007 535 A HN 1.680 nan 8.150 nan 0.000 0.506 536 V N 0.751 120.656 119.914 -0.015 0.000 3.096 536 V HA 0.433 4.553 4.120 0.001 0.000 0.306 536 V C 0.409 176.497 176.094 -0.010 0.000 1.088 536 V CA -0.583 61.709 62.300 -0.013 0.000 1.129 536 V CB 0.520 32.334 31.823 -0.014 0.000 1.014 536 V HN 0.667 nan 8.190 nan 0.000 0.486 537 V N 5.220 125.128 119.914 -0.010 0.000 2.432 537 V HA 0.572 4.693 4.120 0.001 0.000 0.275 537 V C 0.438 176.529 176.094 -0.005 0.000 1.043 537 V CA -0.473 61.823 62.300 -0.007 0.000 0.925 537 V CB 0.651 32.470 31.823 -0.007 0.000 0.985 537 V HN 1.154 nan 8.190 nan 0.000 0.466 538 R N 2.580 123.080 120.500 0.000 0.000 2.744 538 R HA 0.613 4.953 4.340 0.001 0.000 0.279 538 R C -0.523 175.788 176.300 0.018 0.000 0.977 538 R CA -0.928 55.175 56.100 0.006 0.000 0.906 538 R CB 1.395 31.699 30.300 0.007 0.000 1.197 538 R HN 0.669 nan 8.270 nan 0.000 0.463 539 N N 0.563 119.279 118.700 0.027 0.000 2.294 539 N HA 0.006 4.746 4.740 0.001 0.000 0.248 539 N C 0.383 175.954 175.510 0.101 0.000 1.300 539 N CA -0.178 52.906 53.050 0.057 0.000 0.925 539 N CB -0.070 38.446 38.487 0.047 0.000 1.188 539 N HN 0.581 nan 8.380 nan 0.000 0.512 540 T N -0.778 113.862 114.554 0.144 0.000 2.737 540 T HA -0.173 4.177 4.350 0.001 0.000 0.269 540 T C 0.883 175.630 174.700 0.078 0.000 1.040 540 T CA 1.778 63.933 62.100 0.092 0.000 1.142 540 T CB -0.647 68.252 68.868 0.052 0.000 0.861 540 T HN 0.538 nan 8.240 nan 0.000 0.456 541 H N 0.445 119.509 119.070 -0.010 0.000 2.561 541 H HA 0.333 4.889 4.556 0.001 0.000 0.278 541 H C 1.663 176.984 175.328 -0.012 0.000 1.014 541 H CA 0.207 56.249 56.048 -0.010 0.000 1.211 541 H CB -0.615 29.142 29.762 -0.009 0.000 1.365 541 H HN 0.473 nan 8.280 nan 0.000 0.594 542 G N -0.078 108.788 108.800 0.109 0.000 2.291 542 G HA2 -0.245 3.716 3.960 0.001 0.000 0.271 542 G HA3 -0.245 3.716 3.960 0.001 0.000 0.271 542 G C -0.433 174.491 174.900 0.040 0.000 1.099 542 G CA 0.071 45.201 45.100 0.051 0.000 0.919 542 G HN 0.466 nan 8.290 nan 0.000 0.496 543 C N -0.427 118.895 119.300 0.037 0.000 2.547 543 C HA 0.885 5.345 4.460 0.001 0.000 0.313 543 C C 0.785 175.772 174.990 -0.004 0.000 1.191 543 C CA -0.585 58.440 59.018 0.011 0.000 1.474 543 C CB 1.109 28.850 27.740 0.002 0.000 2.081 543 C HN 1.272 nan 8.230 nan 0.000 0.476 544 K N 0.596 120.991 120.400 -0.008 0.000 2.477 544 K HA 0.386 4.706 4.320 0.001 0.000 0.275 544 K C 0.327 176.916 176.600 -0.018 0.000 1.054 544 K CA 1.169 57.449 56.287 -0.012 0.000 1.135 544 K CB -0.801 31.691 32.500 -0.013 0.000 0.854 544 K HN 1.566 nan 8.250 nan 0.000 0.484 545 V N 0.821 120.725 119.914 -0.017 0.000 3.485 545 V HA 0.603 4.724 4.120 0.001 0.000 0.280 545 V C 0.947 177.031 176.094 -0.018 0.000 1.495 545 V CA 1.025 63.313 62.300 -0.020 0.000 1.018 545 V CB 0.280 32.092 31.823 -0.019 0.000 0.818 545 V HN 1.266 nan 8.190 nan 0.000 0.436 546 G N 1.079 109.869 108.800 -0.015 0.000 2.761 546 G HA2 0.557 4.517 3.960 0.001 0.000 0.296 546 G HA3 0.557 4.517 3.960 0.001 0.000 0.296 546 G C -3.515 171.376 174.900 -0.015 0.000 1.416 546 G CA -0.680 44.411 45.100 -0.015 0.000 1.105 546 G HN 0.011 nan 8.290 nan 0.000 0.565 547 P HA 0.274 nan 4.420 nan 0.000 0.270 547 P C 0.841 178.130 177.300 -0.017 0.000 1.223 547 P CA 0.170 63.258 63.100 -0.020 0.000 0.785 547 P CB 1.189 32.874 31.700 -0.025 0.000 0.923 548 G N 1.584 110.373 108.800 -0.018 0.000 2.621 548 G HA2 0.298 4.259 3.960 0.001 0.000 0.271 548 G HA3 0.298 4.259 3.960 0.001 0.000 0.271 548 G C -0.292 174.599 174.900 -0.015 0.000 1.236 548 G CA -0.795 44.296 45.100 -0.016 0.000 0.958 548 G HN 0.425 nan 8.290 nan 0.000 0.512 549 R N -0.895 119.598 120.500 -0.012 0.000 2.368 549 R HA 0.353 4.693 4.340 0.001 0.000 0.302 549 R C -0.559 175.735 176.300 -0.011 0.000 1.002 549 R CA -0.661 55.432 56.100 -0.011 0.000 0.929 549 R CB 1.871 32.166 30.300 -0.007 0.000 1.073 549 R HN 0.231 nan 8.270 nan 0.000 0.464 550 V N 5.224 125.132 119.914 -0.011 0.000 2.521 550 V HA 0.067 4.188 4.120 0.001 0.000 0.286 550 V C 0.380 176.471 176.094 -0.005 0.000 1.034 550 V CA 0.016 62.310 62.300 -0.009 0.000 1.045 550 V CB 0.653 32.471 31.823 -0.008 0.000 0.974 550 V HN 0.515 nan 8.190 nan 0.000 0.480 551 L N 8.026 129.245 121.223 -0.007 0.000 2.259 551 L HA 0.366 4.707 4.340 0.001 0.000 0.288 551 L C -2.202 174.667 176.870 -0.002 0.000 1.051 551 L CA -1.767 53.071 54.840 -0.003 0.000 0.824 551 L CB 0.951 43.007 42.059 -0.005 0.000 1.206 551 L HN 0.442 nan 8.230 nan 0.000 0.429 552 P HA -0.028 nan 4.420 nan 0.000 0.263 552 P C -0.393 176.909 177.300 0.003 0.000 1.175 552 P CA 0.273 63.375 63.100 0.004 0.000 0.761 552 P CB 0.432 32.139 31.700 0.011 0.000 0.794 553 T N 0.188 114.739 114.554 -0.005 0.000 3.160 553 T HA 0.363 4.714 4.350 0.001 0.000 0.344 553 T C -2.460 172.227 174.700 -0.022 0.000 0.981 553 T CA -1.745 60.353 62.100 -0.004 0.000 1.170 553 T CB 1.246 70.110 68.868 -0.007 0.000 1.016 553 T HN 0.042 nan 8.240 nan 0.000 0.492 554 P HA 0.033 nan 4.420 nan 0.000 0.218 554 P C 0.803 178.082 177.300 -0.035 0.000 1.149 554 P CA 1.119 64.189 63.100 -0.049 0.000 0.817 554 P CB 0.196 31.899 31.700 0.004 0.000 0.785 555 T N -5.481 109.080 114.554 0.011 0.000 2.841 555 T HA 0.312 4.662 4.350 0.001 0.000 0.296 555 T C 0.821 175.564 174.700 0.072 0.000 1.166 555 T CA -0.810 61.313 62.100 0.039 0.000 1.007 555 T CB 1.649 70.548 68.868 0.052 0.000 1.253 555 T HN -0.164 nan 8.240 nan 0.000 0.511 556 E N 0.562 120.833 120.200 0.118 0.000 2.070 556 E HA -0.216 4.134 4.350 0.001 0.000 0.197 556 E C 2.086 178.943 176.600 0.429 0.000 1.004 556 E CA 1.698 58.251 56.400 0.254 0.000 0.805 556 E CB -0.109 29.826 29.700 0.391 0.000 0.744 556 E HN 0.764 nan 8.360 nan 0.000 0.451 557 K N 0.915 121.536 120.400 0.369 0.000 2.211 557 K HA -0.207 4.114 4.320 0.001 0.000 0.204 557 K C 1.213 177.982 176.600 0.281 0.000 1.047 557 K CA 1.655 58.169 56.287 0.378 0.000 0.935 557 K CB -0.066 32.417 32.500 -0.027 0.000 0.728 557 K HN 0.035 nan 8.250 nan 0.000 0.452 558 D N 1.249 121.746 120.400 0.163 0.000 2.178 558 D HA -0.092 4.548 4.640 0.001 0.000 0.201 558 D C 2.075 178.436 176.300 0.101 0.000 0.980 558 D CA 1.023 55.087 54.000 0.106 0.000 0.842 558 D CB 0.111 40.947 40.800 0.059 0.000 0.948 558 D HN 0.109 nan 8.370 nan 0.000 0.472 559 V N 0.595 120.568 119.914 0.099 0.000 2.323 559 V HA -0.203 3.918 4.120 0.001 0.000 0.244 559 V C 2.151 178.233 176.094 -0.021 0.000 1.041 559 V CA 1.219 63.511 62.300 -0.012 0.000 1.025 559 V CB -0.611 31.144 31.823 -0.114 0.000 0.656 559 V HN 0.057 nan 8.190 nan 0.000 0.451 560 F N 0.448 120.466 119.950 0.113 0.000 2.134 560 F HA -0.170 4.357 4.527 0.001 0.000 0.299 560 F C 2.642 178.493 175.800 0.085 0.000 1.097 560 F CA 2.162 60.231 58.000 0.114 0.000 1.264 560 F CB -0.463 38.647 39.000 0.182 0.000 1.001 560 F HN -0.018 nan 8.300 nan 0.000 0.479 561 R N 0.909 121.570 120.500 0.268 0.000 2.080 561 R HA -0.190 4.151 4.340 0.001 0.000 0.236 561 R C 2.101 178.461 176.300 0.100 0.000 1.137 561 R CA 1.724 57.919 56.100 0.159 0.000 0.943 561 R CB -0.680 29.692 30.300 0.120 0.000 0.846 561 R HN 0.313 nan 8.270 nan 0.000 0.431 562 L N 0.685 121.951 121.223 0.071 0.000 2.265 562 L HA -0.128 4.213 4.340 0.001 0.000 0.215 562 L C 1.935 178.820 176.870 0.025 0.000 1.117 562 L CA 0.742 55.604 54.840 0.037 0.000 0.782 562 L CB -0.120 41.950 42.059 0.018 0.000 0.914 562 L HN 0.318 nan 8.230 nan 0.000 0.441 563 L N -0.455 120.785 121.223 0.028 0.000 2.592 563 L HA 0.175 4.515 4.340 0.001 0.000 0.227 563 L C 1.253 178.152 176.870 0.048 0.000 1.127 563 L CA 0.236 55.083 54.840 0.012 0.000 0.884 563 L CB -0.311 41.728 42.059 -0.032 0.000 1.065 563 L HN 0.400 nan 8.230 nan 0.000 0.457 564 G N 1.218 110.062 108.800 0.073 0.000 2.272 564 G HA2 -0.270 3.690 3.960 0.001 0.000 0.280 564 G HA3 -0.270 3.690 3.960 0.001 0.000 0.280 564 G C -0.186 174.779 174.900 0.107 0.000 1.067 564 G CA 0.099 45.246 45.100 0.078 0.000 0.902 564 G HN 0.256 nan 8.290 nan 0.000 0.500 565 L N 0.330 121.656 121.223 0.172 0.000 2.341 565 L HA 0.621 4.961 4.340 0.001 0.000 0.267 565 L C -1.812 175.197 176.870 0.232 0.000 1.009 565 L CA -2.500 52.476 54.840 0.226 0.000 0.819 565 L CB 2.460 44.734 42.059 0.359 0.000 1.323 565 L HN -0.022 nan 8.230 nan 0.000 0.425 566 P HA 0.049 nan 4.420 nan 0.000 0.279 566 P C -1.100 176.151 177.300 -0.082 0.000 1.239 566 P CA -0.290 62.848 63.100 0.063 0.000 0.789 566 P CB 0.640 32.362 31.700 0.036 0.000 0.933 567 Y N 3.900 124.023 120.300 -0.295 0.000 2.712 567 Y HA 0.033 4.584 4.550 0.001 0.000 0.333 567 Y C 0.483 175.985 175.900 -0.664 0.000 1.225 567 Y CA 0.479 58.138 58.100 -0.737 0.000 1.499 567 Y CB 0.564 38.790 38.460 -0.390 0.000 1.288 567 Y HN 0.293 nan 8.280 nan 0.000 0.575 568 R N 5.036 124.548 120.500 -1.646 0.000 2.437 568 R HA 0.208 4.549 4.340 0.001 0.000 0.310 568 R C -0.690 174.979 176.300 -1.052 0.000 0.955 568 R CA -1.026 54.522 56.100 -0.921 0.000 0.851 568 R CB 1.286 31.290 30.300 -0.494 0.000 1.161 568 R HN 0.654 nan 8.270 nan 0.000 0.446 569 E N 3.226 123.101 120.200 -0.542 0.000 2.415 569 E HA -0.017 4.334 4.350 0.001 0.000 0.262 569 E C -1.670 174.753 176.600 -0.296 0.000 1.038 569 E CA -1.654 54.568 56.400 -0.296 0.000 0.921 569 E CB 0.517 30.166 29.700 -0.086 0.000 0.950 569 E HN 0.317 nan 8.360 nan 0.000 0.438 570 P HA -0.230 nan 4.420 nan 0.000 0.216 570 P C 1.025 178.221 177.300 -0.173 0.000 1.154 570 P CA 2.341 65.331 63.100 -0.184 0.000 0.865 570 P CB 0.134 31.787 31.700 -0.079 0.000 0.789 571 A N -0.298 122.450 122.820 -0.121 0.000 2.076 571 A HA -0.220 4.101 4.320 0.001 0.000 0.220 571 A C 1.689 179.217 177.584 -0.093 0.000 1.160 571 A CA 1.534 53.516 52.037 -0.092 0.000 0.653 571 A CB -1.048 17.912 19.000 -0.066 0.000 0.801 571 A HN 0.287 nan 8.150 nan 0.000 0.455 572 E N -0.912 119.206 120.200 -0.136 0.000 2.419 572 E HA 0.097 4.448 4.350 0.001 0.000 0.190 572 E C 0.351 176.859 176.600 -0.153 0.000 1.040 572 E CA -0.193 56.140 56.400 -0.112 0.000 0.900 572 E CB 0.223 29.852 29.700 -0.117 0.000 1.054 572 E HN 0.499 nan 8.360 nan 0.000 0.462 573 R N 0.624 120.981 120.500 -0.238 0.000 2.609 573 R HA 0.090 4.430 4.340 0.001 0.000 0.326 573 R C 0.208 176.440 176.300 -0.113 0.000 1.090 573 R CA -0.106 55.765 56.100 -0.382 0.000 1.072 573 R CB 0.359 30.159 30.300 -0.833 0.000 1.330 573 R HN 0.035 nan 8.270 nan 0.000 0.572 574 D N -0.153 120.268 120.400 0.035 0.000 2.183 574 D HA -0.092 4.549 4.640 0.001 0.000 0.203 574 D C 0.084 176.458 176.300 0.123 0.000 0.969 574 D CA 1.234 55.305 54.000 0.119 0.000 0.842 574 D CB 0.263 41.197 40.800 0.223 0.000 0.957 574 D HN 0.133 nan 8.370 nan 0.000 0.484 575 W N 0.000 121.385 121.300 0.141 0.000 2.388 575 W HA 0.000 4.660 4.660 0.001 0.000 0.303 575 W CA 0.000 57.453 57.345 0.180 0.000 1.226 575 W CB 0.000 29.506 29.460 0.077 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535